(<i>E</i>)-2-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(2,4-dimethylphenyl)-3,3-dimethylcyclopropane-1-carboxamide
Zheng, Han; Liu, Dong-Qing; Yan, Fan-Yong; Acta Crystallographica Section E 65 (2009) o1479–; doi:10.1107/S1600536809019813

data_2222250
_publ_section_title
(<i>E</i>)-2-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(2,4-dimethylphenyl)-3,3-dimethylcyclopropane-1-carboxamide
_journal_coeditor_code           BT2966
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1479
_journal_paper_doi               10.1107/S1600536809019813
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H19 Cl F3 N O'
_chemical_formula_moiety         'C17 H19 Cl F3 N O'
_chemical_formula_sum            'C17 H19 Cl F3 N O'
_chemical_formula_weight         345.78
_chemical_melting_point_gt       366
_chemical_melting_point_lt       368
_chemical_name_systematic
;
(<i>E</i>)-2-(2-Chloro-3,3,3-trifluoroprop-1-enyl)-<i>N</i>-(2,4-
dimethylphenyl)-3,3-dimethylcyclopropane-1-carboxamide
;
_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                98.11(3)
_cell_angle_beta                 94.51(3)
_cell_angle_gamma                97.60(3)
_cell_formula_units_Z            6
_cell_length_a                   8.8497(18)
_cell_length_b                   12.686(3)
_cell_length_c                   23.891(5)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      1.732
_cell_volume                     2619.1(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19478
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0784P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                6737
_reflns_number_total             9213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2966.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_original_cell_volume        2619.1(9)
_cod_database_code               2222250
_cod_database_fobs_code          2222250