Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate
Elgazwy, Abdel-Sattar S. Hamad; Nassar, Ibrahim F.; Jones, Peter G.; Acta Crystallographica Section E 69 (2013) o1376–; doi:10.1107/S1600536813019326

data_2238476
_publ_section_title
;
 Ethyl
 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate
;
_journal_coeditor_code           CV5421
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1376
_journal_paper_doi               10.1107/S1600536813019326
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H15 N3 O4 S'
_chemical_formula_moiety         'C13 H15 N3 O4 S'
_chemical_formula_sum            'C13 H15 N3 O4 S'
_chemical_formula_weight         309.34
_chemical_melting_point          408
_chemical_name_common            arylpyrazoles
_chemical_name_systematic
;
Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1<i>H</i>-pyrazole-4-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.2633(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.27869(7)
_cell_length_b                   15.43607(12)
_cell_length_c                   15.27141(13)
_cell_measurement_reflns_used    45300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6411
_cell_measurement_theta_min      4.0811
_cell_volume                     1471.24(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Atlas, Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51079
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         75.76
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.0050(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.6757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                3035
_reflns_number_total             3043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5421.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238476
_cod_database_fobs_code          2238476