1-(4-<i>tert</i>-Butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylic acid
Ding, Xiao-Ling; Dong, Wen-Liang; Xia, Yong; Zhao, Bao-Xiang; Acta Crystallographica Section E 63 (2007) o3125–o3125; doi:10.1107/S1600536807027006

data_2214043
_publ_section_title
;1-(4-<i>tert</i>-Butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylic
 acid
;
_journal_coeditor_code           BG2063
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3125
_journal_page_last               o3125
_journal_paper_doi               10.1107/S1600536807027006
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H21 Cl N2 O2'
_chemical_formula_moiety         'C21 H21 Cl N2 O2'
_chemical_formula_sum            'C21 H21 Cl N2 O2'
_chemical_formula_weight         368.85
_chemical_name_systematic
;1-(4-<i>tert</i>-Butylbenzyl)-3-(4-chlorophenyl)-1<i>H</i>-pyrazole-5-carboxylic
acid
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.714(2)
_cell_angle_beta                 102.7140(10)
_cell_angle_gamma                96.003(2)
_cell_formula_units_Z            2
_cell_length_a                   6.68350(10)
_cell_length_b                   12.3218(3)
_cell_length_c                   12.6783(3)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.80
_cell_volume                     965.32(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15167
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0499
_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^)+(0.1P)^2^+0.244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                2700
_reflns_number_total             4403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2063.cif
_cod_data_source_block           I
_cod_database_code               2214043
_cod_database_fobs_code          2214043