3,5,5-Trimethyl-2-[2-(phenylsulfonyl)ethyl]-2-cyclohexen-1-one
Ward, A. David; Ward, Virginia R.; Tiekink, Edward R. T.; Acta Crystallographica Section E 57 (2001) o526–o527; doi:10.1107/S1600536801008248

data_2200296
_publ_section_title
;
 3,5,5-Trimethyl-2-[2-(phenylsulfonyl)ethyl]-2-cyclohexen-1-one
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o526
_journal_page_last               o527
_journal_paper_doi               10.1107/S1600536801008248
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H22 O3 S'
_chemical_formula_moiety         'C17 H22 O3 S'
_chemical_formula_sum            'C17 H22 O3 S'
_chemical_formula_weight         306.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.560(5)
_cell_length_b                   20.690(10)
_cell_length_c                   9.453(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173
_cell_measurement_theta_max      9.5
_cell_measurement_theta_min      7.3
_cell_volume                     3239(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et. al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4193
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .11
_refine_diff_density_max         .26
_refine_diff_density_min         -.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          .119
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.9004P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                1960
_reflns_number_total             3725
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6031.cif
_cod_data_source_block           I
_cod_original_cell_volume        3240(2)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               2200296