3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one
Jackson, Patrice L.; North, Henry; Alexander, Mariano S.; Assey, Gervas E.; Scott, Kenneth R.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) o2272–o2273; doi:10.1107/S1600536811030662

data_2231534
_publ_section_title
;
 3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one
;
_journal_coeditor_code           HG5071
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2272
_journal_page_last               o2273
_journal_paper_doi               10.1107/S1600536811030662
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H14 Cl N O3 S'
_chemical_formula_moiety         'C13 H14 Cl N O3 S'
_chemical_formula_sum            'C13 H14 Cl N O3 S'
_chemical_formula_weight         299.76
_chemical_name_systematic
;
3-(4-Chlorobenzenesulfonamido)-5-methylcyclohex-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2031(2)
_cell_length_b                   10.3267(3)
_cell_length_c                   14.1217(3)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2141
_cell_measurement_theta_min      4.2714
_cell_volume                     1406.95(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5137
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.66
_diffrn_reflns_theta_min         4.58
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.355
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2009), based on expressions derived
by Clark
& Reid (1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large plate'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.759
_exptl_crystal_size_mid          0.609
_exptl_crystal_size_min          0.306
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.652
_refine_ls_extinction_coef       0.0074(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0831
_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^)+(0.1830P)^2^+0.6772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                2547
_reflns_number_total             2778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231534
_cod_database_fobs_code          2231534