Crystal structure of 2-phenylsulfinyl-cyclohexanone, C~12~H~14~O~2~S
Zukerman-Schpector, J.; Oliveira da Silva, R.; Olivato, P. R.; Vinhato, E.; Rodrigues, A.; Cerqueira, Jr., C. R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 311–312; doi:

data_8101992
_publ_section_title
;
Crystal structure of 2-phenylsulfinyl-cyclohexanone, C~12~H~14~O~2~S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              311
_journal_page_last               312
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C12 H14 O2 S'
_chemical_formula_sum            'C12 H14 O2 S'
_chemical_formula_weight         222.29
_chemical_name_systematic
; 
 2-phenylsulfinyl-cyclohexanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_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                 108.928(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.787(1)
_cell_length_b                   10.3955(9)
_cell_length_c                   10.888(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.57
_cell_measurement_theta_min      12.11
_cell_volume                     1154.92(18)
_computing_cell_refinement       'Nonius CAD-4, 1998'
_computing_data_collection       'Nonius CAD-4, 1998'
_computing_data_reduction        'XCAD4 - CAD4'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WiGX'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       theta/2theta
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2251
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                985
_reflns_number_total             2136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1804.cff
_cod_data_source_block           jzs-0806
_cod_original_cell_volume        1155.0(2)
_cod_original_sg_symbol_H-M      P12(1)/a1
_cod_database_code               8101992