Ethyl 7-oxo-7<i>H</i>-indeno[2',1':3,4]pyrrolo[2,1-<i>a</i>]quinoline-12-carboxylate
Yun Liu; Zhe Li; Yong-Miao Shen; Ye Zhang; Jian-Hua Xu; Acta Crystallographica Section E 63 (2007) o759–o760; doi:10.1107/S1600536807001183

data_2211999
_publ_section_title
;Ethyl
 7-oxo-7<i>H</i>-indeno[2',1':3,4]pyrrolo[2,1-<i>a</i>]quinoline-12-carboxylate
;
_journal_coeditor_code           AT2201
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o759
_journal_page_last               o760
_journal_paper_doi               10.1107/S1600536807001183
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H15 N O3'
_chemical_formula_moiety         'C22 H15 N O3'
_chemical_formula_sum            'C22 H15 N O3'
_chemical_formula_weight         341.35
_chemical_melting_point          466
_chemical_name_systematic
;
Ethyl 7-oxo-7H-indeno[2',1':3,4]pyrrolo[2,1-a]quinoline-12-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                99.33(3)
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                108.13(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5210(15)
_cell_length_b                   9.4560(19)
_cell_length_c                   12.411(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.38
_cell_volume                     810.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3086
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XCAD4; Harms & Wocadlo, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.184
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0520
_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^)+(0.057P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                1941
_reflns_number_total             2847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2201.cif
_cod_data_source_block           I
_cod_database_code               2211999
_cod_database_fobs_code          2211999