4-Methoxy-<i>N</i>-(1-methyl-1<i>H</i>-indazol-7-yl)benzenesulfonamide hemihydrate
Bouissane, Latifa; Mojahidi, Souad; Rakib, El Mostapha; Chicha, Hakima; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 2 (2017) x170645–; doi:10.1107/S2414314617006459

data_1546632
_publ_section_title
;
 4-Methoxy-<i>N</i>-(1-methyl-1<i>H</i>-indazol-7-yl)benzenesulfonamide
 hemihydrate
;
_journal_coeditor_code           TK4031
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x170645
_journal_paper_doi               10.1107/S2414314617006459
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H15 N3 O3 S, 0.5(H2 O)'
_chemical_formula_moiety         'C15 H15 N3 O3 S, 0.5(H2 O)'
_chemical_formula_sum            'C15 H16 N3 O3.5 S'
_chemical_formula_weight         326.36
_chemical_name_systematic
;
4-Methoxy-<i>N</i>-(1-methyl-1<i>H</i>-indazol-7-yl)benzenesulfonamide
hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.241(3)
_cell_angle_beta                 105.470(3)
_cell_angle_gamma                93.046(3)
_cell_formula_units_Z            4
_cell_length_a                   8.3013(5)
_cell_length_b                   13.1934(8)
_cell_length_c                   15.3583(9)
_cell_measurement_reflns_used    8793
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.574
_cell_measurement_theta_min      2.392
_cell_volume                     1566.30(17)
_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) and
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXTL2014/7</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52678
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.3677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                6373
_reflns_number_total             8793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4031sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-01-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1566.30(16)
_cod_original_formula_moiety     'C30 H30 N6 O6 S2, H2 O'
_cod_original_formula_iupac      '2C15 H15 N3 O3 S, H2 O'
_cod_original_formula_sum        'C30 H32 N6 O7 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     652.73
_cod_database_code               1546632
_cod_database_fobs_code          1546632
_shelx_hkl_checksum              92415
_shelx_res_checksum              99357