Crystal Structure of (<i>E</i>)-2-(3,3,3-trifluoroprop-1-en-1-yl)aniline
Kubono, Koji; Tani, Keita; Omote, Masaaki; Ogawa, Futa; Matsumoto, Taisuke; Acta Crystallographica Section E 74 (2018) 1448–1450; doi:10.1107/S2056989018012756

data_2242645
_publ_section_title
;
 Crystal Structure of (<i>E</i>)-2-(3,3,3-trifluoroprop-1-en-1-yl)aniline
;
_journal_coeditor_code           IS5499
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1448
_journal_page_last               1450
_journal_paper_doi               10.1107/S2056989018012756
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C9 H8 F3 N'
_chemical_formula_moiety         'C9 H8 F3 N'
_chemical_formula_sum            'C9 H8 F3 N'
_chemical_formula_weight         187.16
_chemical_name_systematic
;
(<i>E</i>)-2-(3,3,3-trifluoroprop-1-en-1-yl)aniline
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.243(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.3925(4)
_cell_length_b                   6.2777(3)
_cell_length_c                   18.6065(9)
_cell_measurement_reflns_used    4006
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      4.78
_cell_volume                     858.37(8)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2006)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993)
;
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4753
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.221
_diffrn_reflns_theta_min         4.782
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>ABSCOR</i>; Higashi, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1029P)^2^+0.1188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1754
_reflns_number_gt                1178
_reflns_number_total             1566
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            is5499sup1.cif
_cod_data_source_block           I
_cod_database_code               2242645
_cod_database_fobs_code          2242645
_shelx_hkl_checksum              13047
_shelx_res_checksum              86021