5-(4-Chlorophenoxy)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloropyridin-5-yl)methyl]oxime
Dai, Hong; Zhu, Peng-Fei; Zhu, Yu-Jun; Fang, Jian-Xin; Shi, Yu-Jun; Acta Crystallographica Section E 67 (2011) o3246–; doi:10.1107/S1600536811046459

data_2232627
_publ_section_title
;
 5-(4-Chlorophenoxy)-1-methyl-3-trifluoromethyl-1<i>H</i>-pyrazole-4-carbaldehyde
 <i>O</i>-[(2-chloropyridin-5-yl)methyl]oxime
;
_journal_coeditor_code           CV5190
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3246
_journal_paper_doi               10.1107/S1600536811046459
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H13 Cl2 F3 N4 O2'
_chemical_formula_moiety         'C18 H13 Cl2 F3 N4 O2'
_chemical_formula_sum            'C18 H13 Cl2 F3 N4 O2'
_chemical_formula_weight         445.22
_chemical_name_systematic
;
5-(4-Chlorophenoxy)-1-methyl-3-trifluoromethyl-1<i>H</i>-
pyrazole-4-carbaldehyde <i>O</i>-[(2-chloropyridin-5-yl)methyl]oxime
;
_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                90.00
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.269(3)
_cell_length_b                   10.443(2)
_cell_length_c                   15.702(3)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      1.755
_cell_volume                     1903.0(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10759
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Monoclinic
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                2845
_reflns_number_total             3356
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5190.cif
_cod_data_source_block           I
_cod_original_cell_volume        1902.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232627
_cod_database_fobs_code          2232627