Polymorphic Signature of the Anti-inflammatory Activity of 2,2′-{[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile)
Dubey, Rashmi; Singh, Praveen; Singh, Ajeet K.; Yadav, Manoj K.; Swati, D.; Vinayak, Manjula; Puerta, Carmen; Valerga, Pedro; Ravi Kumar, K.; Sridhar, B.; Tewari, Ashish K.; Crystal Growth & Design 14 (2014) 1347–; doi:10.1021/cg401842y

data_4510078
_publ_section_title
;
 Polymorphic Signature of the Anti-inflammatory Activity of
 2,2&#x2032;-{[1,2-Phenylenebis(methylene)]bis(sulfanediyl)}bis(4,6-dimethylnicotinonitrile)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1347
_journal_paper_doi               10.1021/cg401842y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H22 N4 S2'
_chemical_formula_sum            'C24 H22 N4 S2'
_chemical_formula_weight         430.58
_chemical_name_systematic
1,2-Bis-((4,6-Dimethyl-nicotinonitrile-yl)-sulfanyl)-benzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.815(3)
_cell_length_b                   18.657(4)
_cell_length_c                   14.626(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4309.7(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39180
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.266
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         11928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+1.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                8052
_reflns_number_total             11928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401842y_si_001.cif
_cod_data_source_block           pv0902
_cod_original_cell_volume        4309.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510078