Design, Synthesis and Evaluation of Benzenesulfonamide-substituted 1,5-Diarylpyrazoles containing Phenylacetohydrazide Derivatives as COX-1/COX-2 Agents Against Solid Tumors
Zhu, Hai-Liang; Lu, Xiao-Yuan; Wang, Zhong-Chang; Wei, Ting; Yan, Xiao-Qiang; Wang, Peng-Fei; RSC Adv.  (2016) –; doi:10.1039/C6RA02168A

data_7224193
_publ_section_title
;
 Design, Synthesis and Evaluation of Benzenesulfonamide-substituted
 1,5-Diarylpyrazoles containing Phenylacetohydrazide Derivatives as
 COX-1/COX-2 Agents Against Solid Tumors
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02168A
_journal_year                    2016
_chemical_formula_sum            'C28 H26 Br N5 O5 S3'
_chemical_formula_weight         688.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-10-31 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                91.984(3)
_cell_angle_beta                 100.304(3)
_cell_angle_gamma                117.555(3)
_cell_formula_units_Z            2
_cell_length_a                   10.683(2)
_cell_length_b                   10.986(2)
_cell_length_c                   16.0730(19)
_cell_measurement_temperature    273(2)
_cell_volume                     1630.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14915
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.496
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             704
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5720
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.6599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                3765
_reflns_number_total             5720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra02168a25.cif
_cod_data_source_block           mo_nj_xy_40_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1630.4(5)
_cod_database_code               7224193