Ethyl 1-(4-<i>tert</i>-butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
Xia, Yong; Dong, Wen-Liang; Ding, Xiao-Ling; Zhao, Bao-Xiang; Acta Crystallographica Section E 63 (2007) o3257–o3257; doi:10.1107/S1600536807028814

data_2214185
_publ_section_title
;Ethyl
 1-(4-<i>tert</i>-butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
;
_journal_coeditor_code           FB2052
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3257
_journal_page_last               o3257
_journal_paper_doi               10.1107/S1600536807028814
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H25 Cl N2 O2'
_chemical_formula_moiety         'C23 H25 Cl N2 O2'
_chemical_formula_sum            'C23 H25 Cl N2 O2'
_chemical_formula_weight         396.90
_chemical_name_systematic
;
Ethyl 1-(4-<i>tert</i>-butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-
carboxylate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.4320(10)
_cell_angle_beta                 79.3400(10)
_cell_angle_gamma                71.0230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.93510(10)
_cell_length_b                   11.9430(2)
_cell_length_c                   12.6558(2)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.72
_cell_volume                     1064.78(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15955
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9389
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0589
_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^)+(0.098P)^2^+0.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                3237
_reflns_number_total             4824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2052.cif
_cod_data_source_block           I
_cod_database_code               2214185
_cod_database_fobs_code          2214185