3-Bromo-1-(3-chloropyridin-2-yl)-<i>N</i>-(4-ethoxyphenyl)-1<i>H</i>-pyrazole-5-carboxamide
Yue, Hai; Dong, Wei-Li; Wang, Run-Ling; Cheng, Xian-Chao; Acta Crystallographica Section E 66 (2010) o2961–; doi:10.1107/S1600536810040158

data_2227749
_publ_section_title
;
 3-Bromo-1-(3-chloropyridin-2-yl)-<i>N</i>-(4-ethoxyphenyl)-1<i>H</i>-pyrazole-5-carboxamide
;
_journal_coeditor_code           KP2276
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2961
_journal_paper_doi               10.1107/S1600536810040158
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H14 Br Cl N4 O2'
_chemical_formula_moiety         'C17 H14 Br Cl N4 O2'
_chemical_formula_sum            'C17 H14 Br Cl N4 O2'
_chemical_formula_weight         421.68
_chemical_name_systematic
;
3-Bromo-1-(3-chloropyridin-2-yl)-<i>N</i>-(4-ethoxyphenyl)-1<i>H</i>-pyrazole-
5-carboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.821(3)
_cell_length_b                   10.195(2)
_cell_length_c                   10.064(2)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.128
_cell_measurement_theta_min      2.039
_cell_volume                     1693.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11217
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear, Rigaku/MSC, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ractangle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                2459
_reflns_number_total             2967
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2276.cif
_cod_data_source_block           I
_cod_original_cell_volume        1693.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227749
_cod_database_fobs_code          2227749