Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole–pyrazoline hybrid derivatives
Rana, Manish; Hungyo, Hungharla; Parashar, Palak; Ahmad, Shaban; Mehandi, Rabiya; Tandon, Vibha; Raza, Khalid; Assiri, Mohammed A.; Ali, Tarik E.; El-Bahy, Zeinhom M.; Rahisuddin,; RSC Advances 13 (2023) 26766–26779; doi:10.1039/D3RA04873J

data_7247339
_publ_section_title
;
 Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and
 molecular modelling studies of pyrazole--pyrazoline hybrid derivatives
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              26766
_journal_page_last               26779
_journal_paper_doi               10.1039/D3RA04873J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C17 H13 Br N2 O2'
_chemical_formula_weight         357.19
_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-2014/7
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                87.493(6)
_cell_angle_beta                 87.318(6)
_cell_angle_gamma                84.676(6)
_cell_formula_units_Z            4
_cell_length_a                   9.348(2)
_cell_length_b                   9.793(2)
_cell_length_c                   16.366(4)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.062
_cell_measurement_theta_min      2.090
_cell_volume                     1489.0(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0586
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.062
_diffrn_reflns_theta_max         25.062
_diffrn_reflns_theta_min         2.090
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      1.593
_exptl_crystal_description       needle
_exptl_crystal_F_000             720.0
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.895
_exptl_transmission_factor_min   0.847
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4274
_reflns_number_total             5267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04873j2.cif
_cod_data_source_block           TRY_a
_cod_database_code               7247339
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26572