2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile
Inglebert, S. Antony; Kamalraja, Jayabal; Vasuki, Gnanasambandam; Sethusankar, K.; Acta Crystallographica Section E 67 (2011) o1972–; doi:10.1107/S1600536811026092

data_2231279
_publ_section_title
;
 2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile
;
_journal_coeditor_code           RK2281
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1972
_journal_paper_doi               10.1107/S1600536811026092
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H17 N5'
_chemical_formula_moiety         'C18 H17 N5'
_chemical_formula_sum            'C18 H17 N5'
_chemical_formula_weight         303.37
_chemical_name_systematic
;
2-Amino-6-(pyrrolidin-1-yl)-4-<i>p</i>-tolylpyridine-3,5-dicarbonitrile
;
_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           SHELXL97
_cell_angle_alpha                87.876(5)
_cell_angle_beta                 80.575(5)
_cell_angle_gamma                84.053(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4005(5)
_cell_length_b                   9.0330(5)
_cell_length_c                   12.0533(6)
_cell_measurement_reflns_used    2784
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.80
_cell_volume                     790.43(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material
'<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1812
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2281.cif
_cod_data_source_block           I
_cod_database_code               2231279
_cod_database_fobs_code          2231279