<i>N</i>-[7-Ethoxy-1-(prop-2-en-1-yl)-1<i>H</i>-indazol-4-yl]-4-methylbenzenesulfonamide
Abbassi, Najat; Rakib, El Mostapha; Zouihri, Hafid; Acta Crystallographica Section E 67 (2011) o1561–; doi:10.1107/S1600536811019465

data_2230809
_publ_section_title
;
 <i>N</i>-[7-Ethoxy-1-(prop-2-en-1-yl)-1<i>H</i>-indazol-4-yl]-4-methylbenzenesulfonamide
;
_journal_coeditor_code           NG5164
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1561
_journal_paper_doi               10.1107/S1600536811019465
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H21 N3 O3 S'
_chemical_formula_moiety         'C19 H21 N3 O3 S'
_chemical_formula_sum            'C19 H21 N3 O3 S'
_chemical_formula_weight         371.45
_chemical_name_systematic
;
<i>N</i>-[7-Ethoxy-1-(prop-2-en-1-yl)-1<i>H</i>-indazol-4-yl]-4-
methylbenzenesulfonamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.814(2)
_cell_angle_beta                 92.346(2)
_cell_angle_gamma                107.500(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2208(3)
_cell_length_b                   10.4985(4)
_cell_length_c                   11.9655(5)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    341
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.5
_cell_volume                     921.33(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  '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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_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            23139
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3629
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0530P)^2^+0.4364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3281
_reflns_number_total             3629
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5164.cif
_cod_data_source_block           I
_cod_database_code               2230809
_cod_database_fobs_code          2230809