(<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate
Xu, Man; Yu, Haibo; Li, Bin; Acta Crystallographica Section E 66 (2010) o3271–; doi:10.1107/S1600536810048087

data_2228365
_publ_section_title
;
 (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl
 2,2-dimethylpropanoate
;
_journal_coeditor_code           HB5743
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3271
_journal_paper_doi               10.1107/S1600536810048087
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H30 Cl N3 O2'
_chemical_formula_moiety         'C24 H30 Cl N3 O2'
_chemical_formula_sum            'C24 H30 Cl N3 O2'
_chemical_formula_weight         427.96
_chemical_name_systematic
;
(<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-
1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.008(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.997(2)
_cell_length_b                   9.563(2)
_cell_length_c                   12.751(3)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.67
_cell_volume                     1214.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.160
_refine_ls_abs_structure_details 'Flack (1983), 1848 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0478P)^2^+0.1092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                3802
_reflns_number_total             4137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5743.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228365
_cod_database_fobs_code          2228365