(<i>S</i>)-4-(4-Mercaptophenyl)-2,2,4-trimethylchroman
Tia Jacobs; Martin W. Bredenkamp; Elise J. C. de Vries; Acta Crystallographica Section E 63 (2007) o3736–o3736; doi:10.1107/S1600536807038184

data_2215014
_publ_section_title
;
 (<i>S</i>)-4-(4-Mercaptophenyl)-2,2,4-trimethylchroman
;
_journal_coeditor_code           BT2464
_journal_date_accepted           2007-08-03
_journal_date_recd_electronic    2007-08-01
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3736
_journal_page_last               o3736
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807038184
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H20 O S'
_chemical_formula_moiety         'C18 H20 O S'
_chemical_formula_sum            'C18 H20 O S'
_chemical_formula_weight         284.40
_chemical_name_systematic
;
(S)-4-(4-Mercaptophenyl)-2,2,4-trimethylchroman
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4001(17)
_cell_length_b                   10.5186(17)
_cell_length_c                   13.415(2)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.003
_cell_measurement_theta_min      2.461
_cell_volume                     1467.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
X-SEED (Barbour, 2001; Atwood & Barbour, 2003)
;
_computing_publication_material
;
X-SEED
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9049
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.824
_refine_ls_abs_structure_details 'Flack (1983), 1373 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+1.5786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                2993
_reflns_number_total             3229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2464.cif
_cod_data_source_block           I
_cod_database_code               2215014
_cod_database_fobs_code          2215014