Molecular Docking Study of Conformational Polymorph: Building Block of Crystal Chemistry
Rashmi Dubey; Ashish Kumar Tewari; Ved Prakash Singh; Praveen Singh; Jawahar Singh Dangi; Carmen Puerta; Pedro Valerga; Rajni Kant; Tne Scientific World Journal 2013 (2013) 309710–; doi:10.1155/2013/309710

data_1547391
_publ_section_title
;
 Molecular Docking Study of Conformational Polymorph: Building Block of
 Crystal Chemistry
;
_journal_name_full               'Tne Scientific World Journal'
_journal_page_first              309710
_journal_paper_doi               10.1155/2013/309710
_journal_volume                  2013
_journal_year                    2013
_chemical_formula_moiety         'C18 H18 N4 O2'
_chemical_formula_sum            'C18 H18 N4 O2'
_chemical_formula_weight         322.37
_chemical_name_systematic
;
 2-[2-(3-Cyano-4,6-dimethyl-2-oxo-2H-pyridin-1-yl)-ethoxy]-4,6-dimethyl-
nicotinonitrile
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.802(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0026(4)
_cell_length_b                   13.6580(8)
_cell_length_c                   12.0838(7)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    293(2)
_cell_volume                     1647.20(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.2767
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        32.37
_diffrn_reflns_theta_max         32.37
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.713
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.4650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                1549
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cifof1b.cif
_cod_data_source_block           rkak-2
_cod_depositor_comments
;

2019-03-11
Changing absurd Z value              miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H18 N2 O2'
_cod_original_formula_units_Z    5
_cod_original_formula_weight     294.34
_cod_database_code               1547391