1-<i>tert</i>-Butyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-yl 4-chlorobenzoate
Li, Yang; Li, Jiang-Sheng; Huang, Peng-Mian; Duan, Xue-Ming; Dong, Chuan-Ming; Zeng, Tao; Acta Crystallographica Section E 61 (2005) o2189–o2190; doi:10.1107/S1600536805018477

data_2206305
_publ_section_title
;
 1-<i>tert</i>-Butyl-3-(trifluoromethyl)-1<i>H</i>-pyrazol-5-yl
 4-chlorobenzoate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2189
_journal_page_last               o2190
_journal_paper_doi               10.1107/S1600536805018477
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H14 Cl F3 N2 O2'
_chemical_formula_moiety         'C15 H14 Cl F3 N2 O2'
_chemical_formula_sum            'C15 H14 Cl F3 N2 O2'
_chemical_formula_weight         346.73
_chemical_name_systematic
;
1-tert-Butyl-3-(trifluoromethyl)-1H-pyrazol-5-yl 4-chlorobenzoate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.240(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.270(2)
_cell_length_b                   11.927(4)
_cell_length_c                   18.528(6)
_cell_measurement_reflns_used    2353
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.2
_cell_volume                     1590.0(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.034
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8641
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.038
_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^)+(0.0291P)^2^+0.5765P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                1832
_reflns_number_total             3242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6227.cif
_cod_data_source_block           I
_cod_original_cell_volume        1589.9(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206305
_cod_database_fobs_code          2206305