Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol
Raghuvanshi, Abhinav; Knauer, Lena; Viau, Lydie; Knorr, Michael; Strohmann, Carsten; Acta Crystallographica Section E 76 (2020) 484–487; doi:10.1107/S2056989020002091

data_2243302
_publ_section_title
;
 Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol
;
_journal_coeditor_code           VM2228
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1107/S2056989020002091
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C22 H22 O2 S2'
_chemical_formula_moiety         'C22 H22 O2 S2'
_chemical_formula_sum            'C22 H22 O2 S2'
_chemical_formula_weight         382.51
_chemical_name_systematic
;
2-[Bis(benzylsulfanyl)methyl]-6-methoxyphenol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.7418(8)
_cell_length_b                   13.856(3)
_cell_length_c                   36.197(5)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.25
_cell_volume                     3882.9(11)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            107706
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.065
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.228
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+2.6399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4510
_reflns_number_total             5005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2228sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3882.9(10)
_cod_database_code               2243302
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.932