(<i>RS</i>)-2-Oxo-4-(1-phenylethylamino)-1,2-dihydroquinoline-3-carboxylic acid
Shishkina, Svitlana V.; Ukrainets, Igor V.; Mospanova, Elena V.; Acta Crystallographica Section E 67 (2011) o3054–; doi:10.1107/S1600536811043297

data_2232364
_publ_section_title
;
 (<i>RS</i>)-2-Oxo-4-(1-phenylethylamino)-1,2-dihydroquinoline-3-carboxylic
 acid
;
_journal_coeditor_code           JJ2104
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3054
_journal_paper_doi               10.1107/S1600536811043297
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H16 N2 O3'
_chemical_formula_moiety         'C18 H16 N2 O3'
_chemical_formula_sum            'C18 H16 N2 O3'
_chemical_formula_weight         308.33
_chemical_melting_point_gt       498
_chemical_melting_point_lt       500
_chemical_name_systematic
;
(<i>RS</i>)-2-Oxo-4-(1-phenylethylamino)-1,2-dihydroquinoline-3-carboxylic
acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.814(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.612(2)
_cell_length_b                   5.9750(6)
_cell_length_c                   18.014(2)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      3.0
_cell_volume                     1470.1(3)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2005)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2005)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.102
_refine_diff_density_min         -0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.655
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.655
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0067P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0294
_refine_ls_wR_factor_ref         0.0328
_reflns_number_gt                1174
_reflns_number_total             2541
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        1470.0(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232364
_cod_database_fobs_code          2232364