3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl-<i>N</i>-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
Rao, Guo-Wu; Li, Xiao-Min; Sun, Na-Bo; Acta Crystallographica Section E 68 (2012) o1743–; doi:10.1107/S1600536812020922

data_2235264
_publ_section_title
;
 3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl-<i>N</i>-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
;
_journal_coeditor_code           TK5094
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1743
_journal_paper_doi               10.1107/S1600536812020922
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl F6 N O'
_chemical_formula_moiety         'C16 H14 Cl F6 N O'
_chemical_formula_sum            'C16 H14 Cl F6 N O'
_chemical_formula_weight         385.73
_chemical_name_systematic
;
3-(2-Chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl-
<i>N</i>-[3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.009(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.006(3)
_cell_length_b                   16.699(4)
_cell_length_c                   9.659(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1772.8(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7354
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.8458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.478
_refine_ls_extinction_coef       0.0120(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0682P)^2^+1.1818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                2247
_reflns_number_total             3120
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235264
_cod_database_fobs_code          2235264