data_global
_audit_creation_method                  'APEX4 v2021.4-0'

_publ_requested_journal                 ?

_publ_contact_author_name               ?
_publ_contact_author_address            
;
;
_publ_contact_author_email              ?
_publ_contact_author_fax                ?
_publ_contact_author_phone              ?

_publ_section_title                     
;
;
_publ_section_abstract                  
;
;
_publ_section_references                
;
;
_publ_section_comment                   
;
;

data_scw3175m
_chemical_name_systematic               ?
_chemical_name_common                   ?
_chemical_formula_moiety                ?
_chemical_formula_sum                   'C16 H14 O2'
_chemical_formula_iupac                 ?
_chemical_formula_weight                238.27
_chemical_absolute_configuration        ?

_chemical_melting_point                 ?

_space_group_crystal_system             orthorhombic
_space_group_IT_number                  19
_space_group_name_H-M_alt               'P 21 21 21'
_space_group_name_Hall                  'P 2ac 2ab'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'

_cell_length_a                          8.2547(8)
_cell_length_b                          10.5069(10)
_cell_length_c                          14.0380(15)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            1217.5(2)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           9947
_cell_measurement_theta_min             2.4213
_cell_measurement_theta_max             30.9011
_cell_measurement_temperature           100.(2)

_exptl_crystal_description              plate
_exptl_crystal_colour                   colourless
_exptl_crystal_size_max                 0.220
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.060
_exptl_crystal_density_diffrn           1.300
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    504

_exptl_absorpt_coefficient_mu           0.085
_exptl_absorpt_correction_type          Multi-Scan
_exptl_absorpt_process_details          
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min         0.67
_exptl_absorpt_correction_T_max         0.99

_exptl_special_details                  
;
; 

_diffrn_ambient_temperature             100.(2)

_diffrn_source                          'Incoatec microfocus source'
_diffrn_source_type                     'Bruker D8 Quest'
_diffrn_source_power                    0.07
_diffrn_source_current                  1.4
_diffrn_source_voltage                  50

_diffrn_radiation_probe                 X-ray
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_monochromator         'Multilayer Mirror'

_diffrn_measurement_device              'four-circle diffractometer'
_diffrn_measurement_device_type         'Photon II CPADs detector'
_diffrn_measurement_method              'phi and omega scans'

_diffrn_detector_area_resol_mean        7.3910

_diffrn_reflns_number                   20790
_diffrn_reflns_av_R_equivalents         0.0941
_diffrn_reflns_av_unetI/netI            0.0681
_diffrn_reflns_theta_min                2.42
_diffrn_reflns_theta_max                30.98
_diffrn_reflns_theta_full               25.24
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full    0.999
_diffrn_reflns_limit_h_min              -11
_diffrn_reflns_limit_h_max              11
_diffrn_reflns_limit_k_min              -15
_diffrn_reflns_limit_k_max              15
_diffrn_reflns_limit_l_min              -20
_diffrn_reflns_limit_l_max              19

_refine_special_details                 
;
;

_reflns_number_total                    3863
_reflns_number_gt                       3006
_reflns_threshold_expression            'I > 2σ(I)'
_reflns_Friedel_coverage                0.749
_reflns_Friedel_fraction_max            0.998
_reflns_Friedel_fraction_full           0.998

_refine_ls_structure_factor_coef        Fsqd
_refine_ls_matrix_type                  full
_refine_ls_R_factor_all                 0.0869
_refine_ls_R_factor_gt                  0.0642
_refine_ls_wR_factor_gt                 0.1619
_refine_ls_wR_factor_ref                0.1816
_refine_ls_goodness_of_fit_ref          1.070
_refine_ls_restrained_S_all             1.070
_refine_ls_number_reflns                3863
_refine_ls_number_parameters            163
_refine_ls_number_restraints            0
_refine_ls_number_constraints           ?
_refine_ls_hydrogen_treatment           constr
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            
    'w=1/[σ²(Fo²)+(0.0958P)²+0.2523P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          ?

_refine_ls_shift/su_max                 0.000
_refine_ls_shift/su_mean                0.000
_refine_diff_density_max                0.425
_refine_diff_density_min                -0.575
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details        
;

Flack x determined using 1062 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack          0.6(8)

loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection              'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'
_computing_cell_refinement              'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction               'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution           'XT, VERSION 2018/2'
_computing_structure_refinement         'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics           ?
_computing_publication_material         'APEX4 (Ver 2021.4-0, Bruker AXS Inc., 2021)'

loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_adp
    _atom_site_refinement_flags_occupancy
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.6096(3) 0.3585(2) 0.52634(17) 0.0211(5) Uani d . . . 1 . .
    C C2 0.6908(3) 0.4669(2) 0.49337(19) 0.0261(5) Uani d . . . 1 . .
    H H2 0.744060 0.521606 0.537225 0.031000 Uiso calc U . R 1 . .
    C C3 0.6935(3) 0.4945(2) 0.39696(19) 0.0277(5) Uani d . . . 1 . .
    H H3 0.748424 0.568387 0.375058 0.033000 Uiso calc U . R 1 . .
    C C4 0.6163(3) 0.4147(3) 0.33156(18) 0.0272(5) Uani d . . . 1 . .
    H H4 0.618669 0.434002 0.265457 0.033000 Uiso calc U . R 1 . .
    C C5 0.5360(3) 0.3071(3) 0.36403(18) 0.0269(5) Uani d . . . 1 . .
    H H5 0.483671 0.252203 0.319912 0.032000 Uiso calc U . R 1 . .
    C C6 0.5317(3) 0.2790(2) 0.46122(18) 0.0232(5) Uani d . . . 1 . .
    H H6 0.475631 0.205686 0.483055 0.028000 Uiso calc U . R 1 . .
    C C7 0.6084(3) 0.3333(2) 0.63151(19) 0.0237(5) Uani d . . . 1 . .
    C C8 0.5027(3) 0.2259(2) 0.66835(17) 0.0251(5) Uani d . . . 1 . .
    H H8A 0.547656 0.143706 0.646173 0.030000 Uiso calc U . R 1 . .
    H H8B 0.392622 0.234843 0.641209 0.030000 Uiso calc U . R 1 . .
    C C9 0.4908(3) 0.2239(3) 0.77666(16) 0.0251(5) Uani d . . . 1 . .
    H H9A 0.438654 0.143629 0.797097 0.030000 Uiso calc U . R 1 . .
    H H9B 0.601297 0.226067 0.804097 0.030000 Uiso calc U . R 1 . .
    C C10 0.3941(3) 0.3359(2) 0.81497(18) 0.0230(5) Uani d . . . 1 . .
    C C11 0.3870(3) 0.3561(2) 0.92069(17) 0.0199(5) Uani d . . . 1 . .
    C C12 0.2884(3) 0.4542(2) 0.95569(17) 0.0217(5) Uani d . . . 1 . .
    H H12 0.226412 0.504434 0.912808 0.026000 Uiso calc U . R 1 . .
    C C13 0.2812(3) 0.4782(2) 1.05302(18) 0.0241(5) Uani d . . . 1 . .
    H H13 0.214393 0.544843 1.076480 0.029000 Uiso calc U . R 1 . .
    C C14 0.3718(3) 0.4049(2) 1.11620(18) 0.0245(5) Uani d . . . 1 . .
    H H14 0.367518 0.421882 1.182612 0.029000 Uiso calc U . R 1 . .
    C C15 0.4685(3) 0.3068(3) 1.08201(18) 0.0261(5) Uani d . . . 1 . .
    H H15 0.529479 0.256267 1.125214 0.031000 Uiso calc U . R 1 . .
    C C16 0.4764(3) 0.2821(2) 0.98433(17) 0.0238(5) Uani d . . . 1 . .
    H H16 0.542679 0.214903 0.961221 0.029000 Uiso calc U . R 1 . .
    O O1 0.6911(3) 0.3965(2) 0.68515(14) 0.0377(5) Uani d . . . 1 . .
    O O2 0.3222(3) 0.4071(2) 0.76153(13) 0.0380(6) Uani d . . . 1 . .


_geom_special_details                   
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C6 . 1.395(3) ?
    C1 C2 . 1.400(4) ?
    C1 C7 . 1.500(3) ?
    C2 C3 . 1.384(4) ?
    C3 C4 . 1.397(4) ?
    C4 C5 . 1.388(4) ?
    C5 C6 . 1.396(4) ?
    C7 O1 . 1.214(3) ?
    C7 C8 . 1.517(4) ?
    C8 C9 . 1.524(3) ?
    C9 C10 . 1.520(3) ?
    C10 O2 . 1.214(3) ?
    C10 C11 . 1.500(3) ?
    C11 C16 . 1.396(3) ?
    C11 C12 . 1.402(3) ?
    C12 C13 . 1.391(3) ?
    C13 C14 . 1.393(4) ?
    C14 C15 . 1.389(4) ?
    C15 C16 . 1.397(3) ?

loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C6 C1 C2 . . 119.4(2) ?
    C6 C1 C7 . . 122.4(2) ?
    C2 C1 C7 . . 118.2(2) ?
    C3 C2 C1 . . 120.1(2) ?
    C2 C3 C4 . . 120.6(2) ?
    C5 C4 C3 . . 119.4(2) ?
    C4 C5 C6 . . 120.3(2) ?
    C5 C6 C1 . . 120.2(2) ?
    O1 C7 C1 . . 120.7(2) ?
    O1 C7 C8 . . 121.3(2) ?
    C1 C7 C8 . . 118.1(2) ?
    C7 C8 C9 . . 112.8(2) ?
    C10 C9 C8 . . 112.1(2) ?
    O2 C10 C11 . . 120.3(2) ?
    O2 C10 C9 . . 121.0(2) ?
    C11 C10 C9 . . 118.7(2) ?
    C16 C11 C12 . . 119.5(2) ?
    C16 C11 C10 . . 122.2(2) ?
    C12 C11 C10 . . 118.3(2) ?
    C13 C12 C11 . . 120.2(2) ?
    C12 C13 C14 . . 120.1(2) ?
    C15 C14 C13 . . 120.0(2) ?
    C14 C15 C16 . . 120.2(2) ?
    C11 C16 C15 . . 120.0(2) ?



