4-[3-(4-Methylpiperidin-1-yl)propanamido]benzenesulfonamide monohydrate
Türkmen, Hasan; Yalçın, Şerife Pınar; Durgun, Mustafa; Akkurt, Mehmet; Acta Crystallographica Section E 68 (2012) o3481–; doi:10.1107/S1600536812048477

data_2236936
_publ_section_title
;
 4-[3-(4-Methylpiperidin-1-yl)propanamido]benzenesulfonamide monohydrate
;
_journal_coeditor_code           IS5222
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3481
_journal_paper_doi               10.1107/S1600536812048477
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H23 N3 O3 S, H2 O'
_chemical_formula_moiety         'C15 H23 N3 O3 S, H2 O'
_chemical_formula_sum            'C15 H25 N3 O4 S'
_chemical_formula_weight         343.45
_chemical_name_systematic
;
4-[3-(4-Methylpiperidin-1-yl)propanamido]benzenesulfonamide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.787(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3200(3)
_cell_length_b                   7.4068(3)
_cell_length_c                   20.7937(8)
_cell_measurement_reflns_used    5649
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.3891
_cell_measurement_theta_min      2.1627
_cell_volume                     1731.23(11)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1662
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36305
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(XABS2; Parkin <i>et al.</i>, 1995)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0595P)^2^+1.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                2259
_reflns_number_total             3540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236936
_cod_database_fobs_code          2236936