<i>N</i>-(2-Allyl-4-chloro-2<i>H</i>-indazol-5-yl)-4-methoxybenzenesulfonamide hemihydrate
Chicha, Hakima; Kouakou, Assoman; Rakib, El Mostapha; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) o1353–; doi:10.1107/S1600536813020606

data_2238442
_publ_section_title
;
 <i>N</i>-(2-Allyl-4-chloro-2<i>H</i>-indazol-5-yl)-4-methoxybenzenesulfonamide
 hemihydrate
;
_journal_coeditor_code           TK5244
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1353
_journal_paper_doi               10.1107/S1600536813020606
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H16 Cl N3 O3 S, 0.5H2 O'
_chemical_formula_moiety         'C17 H16 Cl N3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C17 H17 Cl N3 O3.5 S'
_chemical_formula_weight         386.86
_chemical_name_systematic
;
<i>N</i>-(2-Allyl-4-chloro-2<i>H</i>-indazol-5-yl)-4-methoxybenzenesulfonamide
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 122.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5515(9)
_cell_length_b                   8.9081(3)
_cell_length_c                   20.8278(8)
_cell_measurement_reflns_used    4389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.51
_cell_volume                     3680.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20391
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0457P)^2^+2.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2740
_reflns_number_total             4389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5244.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C17 H17 Cl1 N3 O3.5 S1'
_cod_database_code               2238442
_cod_database_fobs_code          2238442