Synthesis and X-ray study of dispiro 8-nitroquinolone analogues and their cytotoxic properties against human cervical cancer HeLa cells.
Shyamsivappan, Selvaraj; Vivek, Raju; Saravanan, Arjunan; Arasakumar, Thangaraj; Subashini, Gopalan; Suresh, Thangaraj; Shankar, Ramasamy; Mohan, Palathurai Subramaniam; MedChemComm 10 (2019) 439–449; doi:10.1039/c8md00482j

data_7122891
_publ_section_title
;
 Synthesis and X-ray study of dispiro 8-nitroquinolone analogues and their
 cytotoxic properties against human cervical cancer HeLa cells.
;
_journal_issue                   3
_journal_name_full               MedChemComm
_journal_page_first              439
_journal_page_last               449
_journal_paper_doi               10.1039/c8md00482j
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C32 H25 F N4 O5'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-18 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.469(2)
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_cell_angle_gamma                91.035(2)
_cell_formula_units_Z            2
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_cell_length_b                   11.9996(8)
_cell_length_c                   14.6465(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1346.35(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_point_group_measured_fraction_max 0.991
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_diffrn_reflns_theta_min         2.352
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.199
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.382
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_refine_ls_extinction_coef       0.0159(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.5682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4857
_reflns_number_total             5937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8md00482j2.cif
_cod_data_source_block           IOD1038_0m_a
_cod_depositor_comments          'Adding full bibliography for 7122891.cif.'
_cod_database_code               7122891
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.958
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