7-Amino-4-hydroxy-4-trifluoromethyl-3,4-dihydroquinolin-2(1<i>H</i>)-one
Qin, Yuan; Xi, Haitao; Chen, Liang; Sun, Xiaoqiang; Acta Crystallographica Section E 67 (2011) o2616–; doi:10.1107/S1600536811035471

data_2231995
_publ_section_title
;
 7-Amino-4-hydroxy-4-trifluoromethyl-3,4-dihydroquinolin-2(1<i>H</i>)-one
;
_journal_coeditor_code           MW2019
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2616
_journal_paper_doi               10.1107/S1600536811035471
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H9 F3 N2 O2'
_chemical_formula_moiety         'C10 H9 F3 N2 O2'
_chemical_formula_sum            'C10 H9 F3 N2 O2'
_chemical_formula_weight         246.19
_chemical_name_systematic
;
7-Amino-4-hydroxy-4-trifluoromethyl-3,4-dihydroquinolin-2(1<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6770(9)
_cell_length_b                   10.0816(11)
_cell_length_c                   11.6293(12)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.36
_cell_volume                     1012.20(18)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6400
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0568P)^2^+0.3518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2021
_reflns_number_total             2283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231995
_cod_database_fobs_code          2231995