1-(2-Amino-6-methylpyrimidin-4-yl)-<i>N</i>,<i>N</i>-dimethylpiperidin-4-aminium chloride
Sreenivasa, S.; ManojKumar, K.E.; Suchetan, P.A.; Srinivasan, T.; Palakshamurthy, B. S.; Velmurgan, D.; Acta Crystallographica Section E 68 (2012) o3371–; doi:10.1107/S1600536812046533

data_2236894
_publ_section_title
;
 1-(2-Amino-6-methylpyrimidin-4-yl)-<i>N</i>,<i>N</i>-dimethylpiperidin-4-aminium
 chloride
;
_journal_coeditor_code           HB6988
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3371
_journal_paper_doi               10.1107/S1600536812046533
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H22 N5 +, Cl -'
_chemical_formula_moiety         'C12 H22 N5 +, Cl -'
_chemical_formula_sum            'C12 H22 Cl N5'
_chemical_formula_weight         271.80
_chemical_name_systematic
;
1-(2-Amino-6-methylpyrimidin-4-yl)-<i>N</i>,<i>N</i>-dimethylpiperidin-
4-aminium chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 91.968(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.7908(12)
_cell_length_b                   8.2419(4)
_cell_length_c                   13.8764(6)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      1.6
_cell_volume                     2833.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker,2004)'
_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      298(2)
_diffrn_detector_area_resol_mean 1.20
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10807
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_interval_time  15
_diffrn_standards_number         2502
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.9022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2266
_reflns_number_total             2502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6988.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236894
_cod_database_fobs_code          2236894