4-Methyl-2,6-bis(pyrrolidin-1-yl)pyrimidine
Sreenivasa, S.; ManojKumar, K. E.; Shet Prakash, M.; Suchetan, P. A.; Palakshamurthy, B. S.; Acta Crystallographica Section E 68 (2012) o3440–; doi:10.1107/S160053681204740X

data_2236830
_publ_section_title
;
 4-Methyl-2,6-bis(pyrrolidin-1-yl)pyrimidine
;
_journal_coeditor_code           BV2214
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3440
_journal_paper_doi               10.1107/S160053681204740X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H20 N4'
_chemical_formula_moiety         'C13 H20 N4'
_chemical_formula_sum            'C13 H20 N4'
_chemical_formula_weight         232.33
_chemical_melting_point          446
_chemical_name_systematic
;
4-Methyl-2,6-bis(pyrrolidin-1-yl)pyrimidine
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                79.10(3)
_cell_angle_beta                 86.05(3)
_cell_angle_gamma                85.72(3)
_cell_formula_units_Z            2
_cell_length_a                   6.344(3)
_cell_length_b                   8.766(4)
_cell_length_c                   12.056(6)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      25
_cell_volume                     655.5(5)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 1.03
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'phi and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus steel tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8712
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         2320
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1307P)^2^+0.0781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                1600
_reflns_number_total             2302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2214.cif
_cod_data_source_block           I
_cod_original_cell_volume        655.6(6)
_cod_database_code               2236830
_cod_database_fobs_code          2236830