3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-en-1-yl]-<i>N</i>-(2-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
Yan, Fan-Yong; Liu, Dong-Qing; Wen, Jing-Yun; Gao, Yun-Ying; Li, Ai-Mei; Acta Crystallographica Section E 67 (2011) o60–; doi:10.1107/S1600536810050464

data_2228658
_publ_section_title
;
 3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-en-1-yl]-<i>N</i>-(2-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
;
_journal_coeditor_code           BT5406
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o60
_journal_paper_doi               10.1107/S1600536810050464
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H14 Cl F4 N O'
_chemical_formula_moiety         'C15 H14 Cl F4 N O'
_chemical_formula_sum            'C15 H14 Cl F4 N O'
_chemical_formula_weight         335.72
_chemical_melting_point          426
_chemical_name_systematic
;
3-[(<i>E</i>)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-<i>N</i>-(2-
fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4604(19)
_cell_length_b                   17.785(4)
_cell_length_c                   18.879(4)
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      1.573
_cell_volume                     3176.5(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_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      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28794
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorles
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.366
_refine_ls_extinction_coef       0.026(2)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0760P)^2^+0.4356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                2848
_reflns_number_total             3488
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5406.cif
_cod_data_source_block           I
_cod_original_cell_volume        3176.6(11)
_cod_database_code               2228658
_cod_database_fobs_code          2228658