(<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-<i>N</i>-<i>p</i>-tolylcyclopropanecarboxamide
Yan, Fan-Yong; Liu, Dong-Qing; Acta Crystallographica Section E 64 (2008) o451–o451; doi:10.1107/S160053680706816X

data_2217431
_publ_section_title
(<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-<i>N</i>-<i>p</i>-tolylcyclopropanecarboxamide
_journal_coeditor_code           BV2081
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o451
_journal_page_last               o451
_journal_paper_doi               10.1107/S160053680706816X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H17 Cl F3 N O'
_chemical_formula_moiety         'C16 H17 Cl F3 N O'
_chemical_formula_sum            'C16 H17 Cl F3 N O'
_chemical_formula_weight         331.76
_chemical_name_systematic
;
(<i>E</i>)-3-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-
<i>N</i>-<i>p</i>-tolylcyclopropanecarboxamide
;
_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                70.910(4)
_cell_angle_beta                 88.921(5)
_cell_angle_gamma                72.517(4)
_cell_formula_units_Z            4
_cell_length_a                   9.400(2)
_cell_length_b                   12.482(3)
_cell_length_c                   16.201(4)
_cell_measurement_reflns_used    2183
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      2.59
_cell_volume                     1706.7(7)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0879P)^2^+0.5066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                3077
_reflns_number_total             5945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217431
_cod_database_fobs_code          2217431