3-Chloro-<i>N</i>-(4-sulfamoylphenyl)propanamide
Akkurt, Mehmet; Yalçın, Şerife Pınar; Türkmen, Hasan; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o1559–o1560; doi:10.1107/S1600536810020465

data_2226539
_publ_section_title
;
 3-Chloro-<i>N</i>-(4-sulfamoylphenyl)propanamide
;
_journal_coeditor_code           IS2555
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1559
_journal_page_last               o1560
_journal_paper_doi               10.1107/S1600536810020465
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H11 Cl N2 O3 S'
_chemical_formula_moiety         'C9 H11 Cl N2 O3 S'
_chemical_formula_sum            'C9 H11 Cl N2 O3 S'
_chemical_formula_weight         262.72
_chemical_name_systematic
;
3-Chloro-<i>N</i>-(4-sulfamoylphenyl)propanamide
;
_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                 94.181(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7554(4)
_cell_length_b                   14.8191(8)
_cell_length_c                   9.7482(5)
_cell_measurement_reflns_used    8775
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.09
_cell_volume                     1117.36(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al</i>.,  1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6023
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.780
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0602P)^2^+0.3510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2007
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2555.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226539
_cod_database_fobs_code          2226539