2-(Morpholin-4-yl)-6-(1<i>H</i>-pyrrol-1-yl)pyridine-3,5-dicarbonitrile
Horton, Peter N.; Mohamed, Shaaban K.; Soliman, Ahmed M.; Abdel-Raheem, Eman M. M.; Akkurt, Mehmet; Acta Crystallographica Section E 68 (2012) o885–o886; doi:10.1107/S160053681200815X

data_2233871
_publ_section_title
;
 2-(Morpholin-4-yl)-6-(1<i>H</i>-pyrrol-1-yl)pyridine-3,5-dicarbonitrile
;
_journal_coeditor_code           HG5182
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o885
_journal_page_last               o886
_journal_paper_doi               10.1107/S160053681200815X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H13 N5 O'
_chemical_formula_moiety         'C15 H13 N5 O'
_chemical_formula_sum            'C15 H13 N5 O'
_chemical_formula_weight         279.30
_chemical_name_systematic
;
2-(Morpholin-4-yl)-6-(1<i>H</i>-pyrrol-1-yl)pyridine-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
_cell_angle_alpha                91.715(7)
_cell_angle_beta                 108.110(8)
_cell_angle_gamma                100.572(7)
_cell_formula_units_Z            2
_cell_length_a                   8.633(2)
_cell_length_b                   8.763(3)
_cell_length_c                   9.559(3)
_cell_measurement_reflns_used    3872
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     672.7(4)
_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
Rigaku R-AXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8461
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear-SM Expert; Rigaku, 2011)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'Cut Block'
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0746
_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^)+(0.1134P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                1884
_reflns_number_total             3067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5182.cif
_cod_data_source_block           I
_cod_database_code               2233871
_cod_database_fobs_code          2233871