Synthesis, crystal structure analysis, computational modelling and evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl thiocarbohydrazone.
Shukla, Soni; Trivedi, Prince; Johnson, Delna; Sharma, Pulkit; Jha, Abhinav; Khan, Habiba; Thiruvenkatam, Vijay; Banerjee, Monisha; Bishnoi, Abha; Physical chemistry chemical physics : PCCP 26 (2024) 24135–24150; doi:10.1039/d4cp02286f

data_7249318
_publ_section_title
;
 Synthesis, crystal structure analysis, computational modelling and
 evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl
 thiocarbohydrazone.
;
_journal_issue                   36
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              24135
_journal_page_last               24150
_journal_paper_doi               10.1039/d4cp02286f
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C8.5 H13.1 N2 S0.5'
_chemical_formula_weight         159.34
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                79.4090(10)
_cell_angle_beta                 79.1460(10)
_cell_angle_gamma                76.0010(10)
_cell_formula_units_Z            4
_cell_length_a                   7.0942(3)
_cell_length_b                   10.8140(5)
_cell_length_c                   12.5483(6)
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.385
_cell_volume                     907.66(7)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    0.181
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.023(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0737
_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
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3370
_reflns_number_total             4508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp02286f3.cif
_cod_data_source_block           ss_1_a
_cod_depositor_comments          'Adding full bibliography for 7249318.cif.'
_cod_original_formula_sum        'C8.50 H13.10 N2 S0.50'
_cod_database_code               7249318
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              35402