4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a fused-ring counterpart of <i>thia</i>-Dianin's compound.
Frampton, Christopher S.; McKendrick, Joseph J.; MacNicol, David D.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1662–1665; doi:10.1107/S2056989017014608

data_2311474
_publ_section_title
;
 4-(4-Hy-droxy-phenyl)-2,2,4-trimethyl-7,8-benzo-thia-chroman, a
 fused-ring counterpart of <i>thia</i>-Dianin's compound.
;
_journal_coeditor_code           HB7711
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1662
_journal_page_last               1665
_journal_paper_doi               10.1107/S2056989017014608
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C22 H22 O S'
_chemical_formula_moiety         'C22 H22 O S'
_chemical_formula_sum            'C22 H22 O S'
_chemical_formula_weight         334.45
_chemical_name_common
;
4-(4-Hydroxyphenyl)-2,2,4-trimethyl-7,8-benzothiachroman
;
_chemical_name_systematic
;
4-(1,3,3-Trimethyl-2,3-dihydro-1<i>H</i>-4-thiaphenanthren-1-yl)phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.640(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3190(3)
_cell_length_b                   20.6009(7)
_cell_length_c                   15.8756(5)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      76.60
_cell_measurement_theta_min      3.49
_cell_volume                     3373.46(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>Mercury</i> (Macrae <i>et al.</i>,
2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXD2014/6 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 5.2921
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dualflex, AtlasS2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7560
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.448
_diffrn_reflns_theta_min         3.516
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku Oxford Diffraction, 2015), based on expressions
derived
by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.262
_refine_ls_abs_structure_details
;
Classical Flack method preferred over Parsons because s.u. lower.
Value quoted is from the twinned data set
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7560
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                7158
_reflns_number_total             7560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7711sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3373.5(2)
_cod_original_sg_symbol_H-M      'I a'
_cod_database_code               2311474
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.914
_shelx_hkl_checksum              15119
_shelx_res_checksum              56263
_shelxl_version_number           2014/6