Crystal structure of ethyl 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate
Ishikawa, Yoshinobu; Yoshida, Nanako; Acta Crystallographica Section E 71 (2015) o566–; doi:10.1107/S2056989015013171

data_2240927
_publ_section_title
;
 Crystal structure of ethyl
 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o566
_journal_paper_doi               10.1107/S2056989015013171
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H10 Cl N O3'
_chemical_formula_moiety         'C12 H10 Cl N O3'
_chemical_formula_sum            'C12 H10 Cl N O3'
_chemical_formula_weight         251.67
_chemical_name_systematic
;
Ethyl 8-chloro-4-oxo-1,4-dihydroquinoline-3-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.298(17)
_cell_angle_beta                 70.57(3)
_cell_angle_gamma                77.22(3)
_cell_formula_units_Z            4
_cell_length_a                   9.328(5)
_cell_length_b                   11.043(2)
_cell_length_c                   12.350(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      25.01
_cell_volume                     1137.9(8)
_computing_cell_refinement
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_collection
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_data_reduction
;
<i>WinAFC</i> (Rigaku, 1999)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5652
_diffrn_reflns_theta_full        68.01
_diffrn_reflns_theta_max         68.01
_diffrn_standards_decay_%        -0.870
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1039P)^2^+0.6522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                3328
_reflns_number_total             4147
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            tk5374sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1137.8(7)
_cod_database_code               2240927
_cod_database_fobs_code          2240927