4-(5-Chloropentanamido)benzenesulfonamide
Türkmen, Hasan; Yalçın, Şerife Pınar; Akkurt, Mehmet; Durgun, Mustafa; Acta Crystallographica Section E 68 (2012) o3475–o3476; doi:10.1107/S1600536812048118

data_2237042
_publ_section_title
;
 4-(5-Chloropentanamido)benzenesulfonamide
;
_journal_coeditor_code           SU2531
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3475
_journal_page_last               o3476
_journal_paper_doi               10.1107/S1600536812048118
_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-(5-Chloropentanamido)benzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.711(4)
_cell_angle_beta                 85.281(4)
_cell_angle_gamma                63.393(3)
_cell_formula_units_Z            2
_cell_length_a                   8.48720(10)
_cell_length_b                   8.7730(2)
_cell_length_c                   10.4572(3)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.5021
_cell_measurement_theta_min      2.6875
_cell_volume                     667.37(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Rigaku R-AXIS RAPID-S'
_diffrn_measurement_method       dtprofit.ref
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20164
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0677P)^2^+0.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                2815
_reflns_number_total             4036
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2531.cif
_cod_data_source_block           I
_cod_database_code               2237042
_cod_database_fobs_code          2237042