(Z)-Ethyl 3-(4-chloro-3-ethyl-1-methyl-1<i>H</i>-pyrazole-5-carboxamido)-2-cyano-3-(4-fluorophenyl)acrylate
Dehua Zhang; Xiaoyan Zhang; Yang Liu; Acta Crystallographica Section E 63 (2007) o4051–o4051; doi:10.1107/S1600536807042699

data_2215645
_publ_section_title
;(Z)-Ethyl
 3-(4-chloro-3-ethyl-1-methyl-1<i>H</i>-pyrazole-5-carboxamido)-2-cyano-3-(4-fluorophenyl)acrylate
;
_journal_coeditor_code           RZ2156
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4051
_journal_page_last               o4051
_journal_paper_doi               10.1107/S1600536807042699
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 Cl F N4 O3'
_chemical_formula_moiety         'C19 H18 Cl F N4 O3'
_chemical_formula_sum            'C19 H18 Cl F N4 O3'
_chemical_formula_weight         404.82
_chemical_name_systematic
;
(Z)-Ethyl 3-(4-chloro-3-ethyl-1-methyl-1H-pyrazole-5-carboxamido)-
2-cyano-3-(4-fluorophenyl)acrylate
;
_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                 109.885(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7594(7)
_cell_length_b                   28.192(3)
_cell_length_c                   8.5160(8)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.38
_cell_measurement_theta_min      2.47
_cell_volume                     1977.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20334
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0612
_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^)+(0.058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1860
_reflns_number_total             3888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2156.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215645
_cod_database_fobs_code          2215645