4-Hydroxy-5-methoxy-<i>N</i>,1-dimethyl-2-oxo-<i>N</i>-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide
Akinboye, Emmanuel S.; Butcher, Ray J.; Yildirim, Sema Ozturk; Isaacs, John T.; Acta Crystallographica Section E 70 (2014) o297–o298; doi:10.1107/S1600536814003031

data_2239447
_publ_section_title
;
 4-Hydroxy-5-methoxy-<i>N</i>,1-dimethyl-2-oxo-<i>N</i>-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o297
_journal_page_last               o298
_journal_paper_doi               10.1107/S1600536814003031
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H17 F3 N2 O4'
_chemical_formula_moiety         'C20 H17 F3 N2 O4'
_chemical_formula_sum            'C20 H17 F3 N2 O4'
_chemical_formula_weight         406.36
_chemical_name_systematic
4-Hydroxy-5-methoxy-<i>N</i>,1-dimethyl-2-oxo-<i>N</i>-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinoline-3-carboxamide
_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                 105.696(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8643(9)
_cell_length_b                   10.6705(9)
_cell_length_c                   15.8062(13)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.6546
_cell_measurement_theta_min      2.9007
_cell_volume                     1764.0(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_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      298(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.90
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0790P)^2^+0.3326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                3010
_reflns_number_total             3539
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2464sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1764.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239447
_cod_database_fobs_code          2239447