Ethyl 9-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-<i>g</i>]quinoline-6-carboxylate
Zhang, Da-Li; Zhang, Li-Ping; Yao, Jia; Wu, Xi-Wei; An, Lin-Kun; Acta Crystallographica Section E 68 (2012) o2548–; doi:10.1107/S160053681202692X

data_2235903
_publ_section_title
;
 Ethyl
 9-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-<i>g</i>]quinoline-6-carboxylate
;
_journal_coeditor_code           LH5489
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2548
_journal_paper_doi               10.1107/S160053681202692X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H11 F N2 O4'
_chemical_formula_moiety         'C18 H11 F N2 O4'
_chemical_formula_sum            'C18 H11 F N2 O4'
_chemical_formula_weight         338.29
_chemical_name_systematic
;
Ethyl
9-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-<i>g</i>]quinoline-6-carboxylate
;
_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
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2306(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.85562(10)
_cell_length_b                   12.12898(16)
_cell_length_c                   17.0304(2)
_cell_measurement_reflns_used    3543
_cell_measurement_temperature    136(7)
_cell_measurement_theta_max      72.7016
_cell_measurement_theta_min      2.5995
_cell_volume                     1412.25(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2011)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      136(7)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Agilent Xcalibur Onyx Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5740
_diffrn_reflns_theta_full        72.85
_diffrn_reflns_theta_max         72.85
_diffrn_reflns_theta_min         5.21
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2011)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0396P)^2^+0.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2278
_reflns_number_total             2723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5489.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235903
_cod_database_fobs_code          2235903