2-(3,3,4,4-Tetrafluoropyrrolidin-1-yl)aniline
Cao, Wanwan; Zhong, Jun-wen; Wang, Jin; Liu, Pei-lian; Zeng, Zhuo; Acta Crystallographica Section E 67 (2011) o2220–; doi:10.1107/S1600536811030339

data_2231582
_publ_section_title
;
 2-(3,3,4,4-Tetrafluoropyrrolidin-1-yl)aniline
;
_journal_coeditor_code           LD2018
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2220
_journal_paper_doi               10.1107/S1600536811030339
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H10 F4 N2'
_chemical_formula_moiety         'C10 H10 F4 N2'
_chemical_formula_sum            'C10 H10 F4 N2'
_chemical_formula_weight         234.20
_chemical_name_systematic
;
2-(3,3,4,4-Tetrafluoropyrrolidin-1-yl)aniline
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.791(13)
_cell_length_b                   8.185(16)
_cell_length_c                   18.66(4)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.99
_cell_volume                     1037(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELTLX (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6022
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.0935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                748
_reflns_number_total             1342
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ld2018.cif
_cod_data_source_block           I
_cod_original_cell_volume        1037(3)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2231582
_cod_database_fobs_code          2231582