4-(3-Chloro-2,2-dimethylpropanamido)benzenesulfonamide
Yalçın, Şerife Pınar; Akkurt, Mehmet; Durgun, Mustafa; Türkkan, Baki; Türkmen, Hasan; Acta Crystallographica Section E 68 (2012) o3430–; doi:10.1107/S1600536812046806

data_2237026
_publ_section_title
;
 4-(3-Chloro-2,2-dimethylpropanamido)benzenesulfonamide
;
_journal_coeditor_code           SJ5282
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3430
_journal_paper_doi               10.1107/S1600536812046806
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H15 Cl N2 O3 S'
_chemical_formula_moiety         'C11 H15 Cl N2 O3 S'
_chemical_formula_sum            'C11 H15 Cl N2 O3 S'
_chemical_formula_weight         290.77
_chemical_name_systematic
;
4-(3-Chloro-2,2-dimethylpropanamido)benzenesulfonamide
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.222(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4359(11)
_cell_length_b                   7.2437(4)
_cell_length_c                   9.4693(5)
_cell_measurement_reflns_used    5710
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5118
_cell_measurement_theta_min      2.5224
_cell_volume                     1387.35(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4240
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(XABS2; Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4240
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.0844
_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^)+(0.0751P)^2^+1.0033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2310
_reflns_number_gt                2054
_reflns_number_total             4240
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5282.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237026
_cod_database_fobs_code          2237026