Polymorphic study and anti-inflammatory activity of a 3-cyano-2-pyridone based flexible model
Rai, Sunil K.; Singh, Praveen; Khanam, Shaziya; Tewari, Ashish K.; New J. Chem. 40 (2016) 5577–; doi:10.1039/C5NJ03683F

data_7055497
_publ_section_title
;
 Polymorphic study and anti-inflammatory activity of a 3-cyano-2-pyridone
 based flexible model
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5577
_journal_paper_doi               10.1039/C5NJ03683F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C29 H24 N4 O2'
_chemical_formula_sum            'C29 H24 N4 O2'
_chemical_formula_weight         460.52
_chemical_name_systematic
; 
 2-(3-(3-cyano-6-methyl-2-oxo-4-phenylpyridin-1(2H)-yl)propoxy)-4-methyl-6-phenylnicotinonitrile 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-11 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.641(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2217(6)
_cell_length_b                   14.0412(13)
_cell_length_c                   24.134(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2435.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 25.24
_diffrn_measured_fraction_theta_max 25.24
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11552
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.5265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3437
_reflns_number_total             5549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03683f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7055496--7055497.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055497