New N-(3′-acetyl-8-nitro-2,3-dihydro-1H,3′H-spiro[quinoline-4,2′-[1,3,4]thiadiazol]-5′-yl) acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle arrest
Shyamsivappan, Selvaraj; Vivek, Raju; Suresh, Thangaraj; Naveen, Palanivel; Kaviyarasu, Adhigaman; Amsaveni, Sundarasamy; Athimoolam, Shunmuganarayanan; Mohan, Palathurai Subramaniam; New Journal of Chemistry 46 (2022) 2817–2828; doi:10.1039/D1NJ02550C

data_7061176
_publ_section_title
;
 New
 N-(3&#x2032;-acetyl-8-nitro-2,3-dihydro-1H,3&#x2032;H-spiro[quinoline-4,2&#x2032;-[1,3,4]thiadiazol]-5&#x2032;-yl)
 acetamides induced cell death in MCF-7 cells via G2/M phase cell cycle
 arrest
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2817
_journal_page_last               2828
_journal_paper_doi               10.1039/D1NJ02550C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C14 H13 Cl N5 O4 S'
_chemical_formula_sum            'C14 H13 Cl N5 O4 S'
_chemical_formula_weight         382.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.620(9)
_cell_angle_beta                 105.192(12)
_cell_angle_gamma                100.914(9)
_cell_formula_units_Z            8
_cell_length_a                   12.294(7)
_cell_length_b                   16.369(7)
_cell_length_c                   18.699(10)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.24
_cell_volume                     3380(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  SHELXL-2014
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65269
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.171
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         11902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+3.7135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8678
_reflns_number_total             11902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02550c2.cif
_cod_data_source_block           shelx_CCDC6
_cod_depositor_comments
;
Adding full bibliography for 7061170--7061176.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H52 Cl4 N20 O16 S4'
_cod_original_formula_weight         1531.21
_cod_original_formula_moiety         'C56 H52 Cl4 N20 O16 S4'
_cod_original_formula_units_Z            2
_cod_database_code               7061176
_shelxl_version_number           2014-3
_shelx_res_checksum              28314