Ethyl 3-[7-ethoxy-6-(4-methoxybenzenesulfonamido)-2<i>H</i>-indazol-2-yl]propanoate
Abbassi, Najat; Oulemda, Bassou; Rakib, El Mostapha; Geffken, Detlef; Zouihri, Hafid; Acta Crystallographica Section E 68 (2012) o931–; doi:10.1107/S1600536812007519

data_2234167
_publ_section_title
;
 Ethyl
 3-[7-ethoxy-6-(4-methoxybenzenesulfonamido)-2<i>H</i>-indazol-2-yl]propanoate
;
_journal_coeditor_code           FJ2520
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o931
_journal_paper_doi               10.1107/S1600536812007519
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H25 N3 O6 S'
_chemical_formula_moiety         'C21 H25 N3 O6 S'
_chemical_formula_sum            'C21 H25 N3 O6 S'
_chemical_formula_weight         447.50
_chemical_name_systematic
;
Ethyl
3-[7-ethoxy-6-(4-methoxybenzenesulfonamido)-2<i>H</i>-indazol-2-yl]propanoate
;
_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                77.259(2)
_cell_angle_beta                 77.364(2)
_cell_angle_gamma                88.562(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1163(4)
_cell_length_b                   10.9161(5)
_cell_length_c                   11.2959(5)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1.7
_cell_volume                     1069.55(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21582
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0428P)^2^+0.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3834
_reflns_number_total             4187
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2520.cif
_cod_data_source_block           I
_cod_database_code               2234167
_cod_database_fobs_code          2234167