2-(4-Chlorophenyl)-<i>N</i>-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-3-methylbutanamide ethanol solvate
Jing-Li Cheng; Fang-Lin Wei; Wen-Jun Gui; Guo-Nian Zhu; Acta Crystallographica Section E 62 (2006) o1836–o1838; doi:10.1107/S1600536806010208

data_2208864
_publ_section_title
;2-(4-Chlorophenyl)-<i>N</i>-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-3-methylbutanamide
 ethanol solvate
;
_journal_coeditor_code           DN2016
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1836
_journal_page_last               o1838
_journal_paper_doi               10.1107/S1600536806010208
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H16 Cl3 F3 N4 O, C2 H6 O'
_chemical_formula_moiety         'C22 H16 Cl3 F3 N4 O, C2 H6 O'
_chemical_formula_sum            'C24 H22 Cl3 F3 N4 O2'
_chemical_formula_weight         561.82
_chemical_name_systematic
;
2-(4-chlorophenyl)-<i>N</i>-{3-cyano-1-[2,6-dichloro-4-
(trifluoromethyl)phenyl]-1<i>H</i>-pyrazol-5-yl}-3-methylbutanamide
ethanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.255(18)
_cell_angle_beta                 83.517(19)
_cell_angle_gamma                89.185(15)
_cell_formula_units_Z            2
_cell_length_a                   10.139(4)
_cell_length_b                   10.652(5)
_cell_length_c                   12.827(7)
_cell_measurement_reflns_used    10553
_cell_measurement_temperature    243.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1317.9(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia,1997); PLATON (Spek, 2003)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1993)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12934
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       5E1(3)
_refine_ls_extinction_method     'Larson (1970) eq. 22'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5889
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0038Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                4011
_reflns_number_total             5889
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            dn2016.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C24 H22 Cl3 F3 N4 O2 '
_cod_database_code               2208864
_cod_database_fobs_code          2208864