Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
Ge, Yan Qing; Zhang, Ji Mei; Wang, Guang Liang; Xu, Hao; Shi, Bo; Acta Crystallographica Section E 67 (2011) o1387–; doi:10.1107/S1600536811017156

data_2230321
_publ_section_title
;
 Ethyl
 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-1<i>H</i>-pyrazole-5-carboxylate
;
_journal_coeditor_code           FY2010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1387
_journal_paper_doi               10.1107/S1600536811017156
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H16 Cl F N2 O2'
_chemical_formula_moiety         'C19 H16 Cl F N2 O2'
_chemical_formula_sum            'C19 H16 Cl F N2 O2'
_chemical_formula_weight         358.79
_chemical_name_systematic
;
Ethyl 1-(4-chlorobenzyl)-3-(4-fluorophenyl)-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.128(7)
_cell_angle_beta                 93.269(7)
_cell_angle_gamma                104.842(7)
_cell_formula_units_Z            2
_cell_length_a                   8.267(4)
_cell_length_b                   10.375(5)
_cell_length_c                   11.368(5)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.33
_cell_volume                     879.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4589
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.9739
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.316
_refine_ls_extinction_coef       0.377(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0578P)^2^+0.1997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2570
_reflns_number_total             3091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fy2010.cif
_cod_data_source_block           I
_cod_database_code               2230321
_cod_database_fobs_code          2230321