A facile atom economic one pot multicomponent synthesis of bioactive spiro-indenoquinoxaline pyrrolizines as potent antioxidants and anti-cancer agents
Saravana Mani, Kailasam; Kaminsky, Werner; Rajendran, Subramaniam Parameswaran; New Journal of Chemistry 42 (2018) 301–; doi:10.1039/C7NJ02993D

data_7056748
_publ_section_title
;
 A facile atom economic one pot multicomponent synthesis of bioactive
 spiro-indenoquinoxaline pyrrolizines as potent antioxidants and
 anti-cancer agents
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              301
_journal_paper_doi               10.1039/C7NJ02993D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C39 H30 Cl N4 O'
_chemical_formula_sum            'C39 H30 Cl N4 O'
_chemical_formula_weight         606.12
_chemical_name_common            68dmprsp
_chemical_name_systematic
;
 68dmprsp
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2016-08-08T12:22:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-16 deposited with the CCDC.
2017-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.344(7)
_cell_angle_beta                 99.494(7)
_cell_angle_gamma                106.741(7)
_cell_formula_units_Z            2
_cell_length_a                   9.7080(12)
_cell_length_b                   11.5722(15)
_cell_length_c                   14.215(2)
_cell_measurement_reflns_used    12177
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1504.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12177
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0127(19)
_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   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                3037
_reflns_number_total             7275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7nj02993d2.cif
_cod_data_source_block           68dmprsp
_cod_depositor_comments          'Adding full bibliography for 7056748.cif.'
_cod_database_code               7056748