Ethyl 8''-chloro-1'-methyl-2,12''-dioxo-12''<i>H</i>-dispiro[indoline-3,2'-pyrrolidine- 3',6''-indolo[2,1-<i>b</i>]quinazoline]-4'-carboxylate
Kannan, Piskala Subburaman; Lanka, Srinu; Thennarasu, Sathiah; Govindan, E.; SubbiahPandi, Arunachalathevar; Acta Crystallographica Section E 69 (2013) o1062–o1063; doi:10.1107/S1600536813015146

data_2238257
_publ_section_title
;
 Ethyl
 8''-chloro-1'-methyl-2,12''-dioxo-12''<i>H</i>-dispiro[indoline-3,2'-pyrrolidine-
 3',6''-indolo[2,1-<i>b</i>]quinazoline]-4'-carboxylate
;
_journal_coeditor_code           SU2600
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1062
_journal_page_last               o1063
_journal_paper_doi               10.1107/S1600536813015146
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C29 H23 Cl N4 O4'
_chemical_formula_moiety         'C29 H23 Cl N4 O4'
_chemical_formula_sum            'C29 H23 Cl N4 O4'
_chemical_formula_weight         526.96
_chemical_name_systematic
'Ethyl 8''-chloro-1'-methyl-2,12''-dioxo-12''<i>H</i>-dispiro[indoline-3,2'-pyrrolidine-3',6''-indolo[2,1-<i>b</i>]quinazoline]-4'-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.776(5)
_cell_angle_beta                 89.574(5)
_cell_angle_gamma                74.995(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9341(9)
_cell_length_b                   11.7697(12)
_cell_length_c                   13.3828(14)
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      1.60
_cell_volume                     1294.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97  (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type
'Bruker SMART APEXII area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.502
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0796P)^2^+0.4319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                5191
_reflns_number_total             6722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su2600.cif
_cod_data_source_block           I
_cod_database_code               2238257
_cod_database_fobs_code          2238257