1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one
Gao, Jie; Pan, Yangdan; Li, Yahong; Li, Yafei; IUCrData 4 (2019) x191025–; doi:10.1107/S2414314619010253

data_1552129
_publ_section_title
;
 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one
;
_journal_coeditor_code           HB4303
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x191025
_journal_paper_doi               10.1107/S2414314619010253
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C8 H5 Cl F3 N O'
_chemical_formula_moiety         'C8 H5 Cl F3 N O'
_chemical_formula_sum            'C8 H5 Cl F3 N O'
_chemical_formula_weight         223.58
_chemical_name_systematic
;
1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.924(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7307(16)
_cell_length_b                   9.0363(12)
_cell_length_c                   7.4742(9)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.78
_cell_volume                     844.24(19)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8037
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.260
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.5023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                1374
_reflns_number_total             1934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4303sup1.cif
_cod_data_source_block           I
_cod_database_code               1552129
_cod_database_fobs_code          1552129
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              19075
_shelx_res_checksum              95494