2-Phenyl-2-(pyridin-2-yl)hexahydropyrimidine
Jayaratna, Naleen B.; Norman, Richard E.; Acta Crystallographica Section E 66 (2010) o3149–; doi:10.1107/S1600536810045976

data_2228316
_publ_section_title
;
 2-Phenyl-2-(pyridin-2-yl)hexahydropyrimidine
;
_journal_coeditor_code           FL2327
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3149
_journal_paper_doi               10.1107/S1600536810045976
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H17 N3'
_chemical_formula_moiety         'C15 H17 N3'
_chemical_formula_sum            'C15 H17 N3'
_chemical_formula_weight         239.32
_chemical_name_systematic
;
2-Phenyl-2-(pyridin-2-yl)-hexahydropyrimidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.2770(10)
_cell_angle_beta                 94.2160(10)
_cell_angle_gamma                112.0360(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2173(2)
_cell_length_b                   9.0211(2)
_cell_length_c                   9.1481(3)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.4
_cell_measurement_theta_min      4.9
_cell_volume                     618.11(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02240
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6458
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        68.36
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       fragment
_exptl_crystal_F_000             256.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.000012(5)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p. 213'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00563|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1660
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                2159
_reflns_number_total             2159
_reflns_threshold_expression     I>10\s(I)
_cod_data_source_file            fl2327.cif
_cod_data_source_block           I
_cod_database_code               2228316