2-Methyl-2-(2-pyridyl)hexahydropyrimidine
Al-Resayes, Saud; Acta Crystallographica Section E 65 (2009) o1874–; doi:10.1107/S1600536809025963

data_2222819
_publ_section_title
;
 2-Methyl-2-(2-pyridyl)hexahydropyrimidine
;
_journal_coeditor_code           NG2608
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1874
_journal_paper_doi               10.1107/S1600536809025963
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H15 N3'
_chemical_formula_moiety         'C10 H15 N3'
_chemical_formula_sum            'C10 H15 N3'
_chemical_formula_weight         177.25
_chemical_name_systematic
;
2-Methyl-2-(2-pyridyl)hexahydropyrimidine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4070(17)
_cell_length_b                   10.371(2)
_cell_length_c                   11.363(2)
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     990.7(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2007)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2007)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2006) and PLUTO (Motherwell <i>et al.</i>,  1999)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0907P)^2^+0.0352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                1206
_reflns_number_total             1324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2608.cif
_cod_data_source_block           I
_cod_database_code               2222819
_cod_database_fobs_code          2222819