Ethyl 3-[7-(<i>N</i>-acetyl-4-methoxybenzenesulfonamido)-3-chloro-2<i>H</i>-indazol-2-yl]propionate
Kouakou, Assoman; Rakib, El Mostapha; Abbassi, Najat; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 70 (2014) o307–o308; doi:10.1107/S1600536814003183

data_2239443
_publ_section_title
;
 Ethyl
 3-[7-(<i>N</i>-acetyl-4-methoxybenzenesulfonamido)-3-chloro-2<i>H</i>-indazol-2-yl]propionate
;
_journal_coeditor_code           TK5294
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o307
_journal_page_last               o308
_journal_paper_doi               10.1107/S1600536814003183
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H22 Cl N3 O6 S'
_chemical_formula_moiety         'C21 H22 Cl N3 O6 S'
_chemical_formula_sum            'C21 H22 Cl N3 O6 S'
_chemical_formula_weight         479.93
_chemical_name_systematic
'Ethyl 3-[7-(<i>N</i>-acetyl-4-methoxybenzenesulfonamido)-3-chloro-2<i>H</i>-indazol-2-yl]propionate'
_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                108.262(2)
_cell_angle_beta                 96.017(2)
_cell_angle_gamma                103.313(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1442(3)
_cell_length_b                   9.4376(4)
_cell_length_c                   14.0931(6)
_cell_measurement_reflns_used    6725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.37
_cell_volume                     1103.13(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26786
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0567P)^2^+0.2297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                4687
_reflns_number_total             6725
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk5294sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1103.12(8)
_cod_database_code               2239443
_cod_database_fobs_code          2239443