(<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline
Bunev, Alexander S.; Vasiliev, Maksim A.; Ostapenko, Gennady I.; Peregudov, Alexander S.; Khrustalev, Victor N.; Acta Crystallographica Section E 70 (2014) o550–; doi:10.1107/S1600536814007867

data_2239330
_publ_section_title
;
 (<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline
;
_journal_coeditor_code           CV5449
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o550
_journal_paper_doi               10.1107/S1600536814007867
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H8 Br F3 N2'
_chemical_formula_moiety         'C10 H8 Br F3 N2'
_chemical_formula_sum            'C10 H8 Br F3 N2'
_chemical_formula_weight         293.09
_chemical_name_systematic
(<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.106(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.642(2)
_cell_length_b                   8.5455(16)
_cell_length_c                   11.846(2)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      3.06
_cell_volume                     1058.3(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13846
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.858
_refine_ls_abs_structure_details 'Flack (1983), <b>???? Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5186
_reflns_number_total             6146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5449sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239330
_cod_database_fobs_code          2239330