Crystal structures of cis- and trans-4-benzyl-4-methyl-2,6-diphenyl- 4H-thiopyran-1-oxide, C~25~H~22~OS
F. Jafarpour; H. Pirelahi; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 420–424; doi:

data_8101811
_publ_contact_author
;
     'H. Pirelahi Professor'
      Department of Chemistry
      University of Tehran
      P.O. Box 13145-143
      Tehran 
      Iran
;
_publ_section_title
;
Crystal structures of cis- and trans-4-benzyl-4-methyl-2,6-diphenyl-
4H-thiopyran-1-oxide, C~25~H~22~OS
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              420
_journal_page_last               424
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     'C25 H22 O S'
_chemical_formula_sum            'C25 H22 O S'
_chemical_formula_weight         370.49
_chemical_name_systematic
;
 cis-4-benzyl-4-methyl-2,6-diphenyl-4H-thiopyran-1-oxide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 [5]'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.233(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6786(16)
_cell_length_b                   13.663(2)
_cell_length_c                   15.348(2)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.28
_cell_volume                     1948.7(5)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b) [4]'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_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  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7523
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                6452
_reflns_number_total             7523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1573.cff
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        1948.6(5)
_cod_original_sg_symbol_H-M      P12(1)1
_cod_database_code               8101811