4-Amino-6-(piperidin-1-yl)pyrimidine-5-carbonitrile
Bhat, Radhika; Shraddha, K. N.; Begum, Noor Shahina; IUCrData 5 (2020) x200385–; doi:10.1107/S2414314620003855

data_1557683
_publ_section_title
;
 4-Amino-6-(piperidin-1-yl)pyrimidine-5-carbonitrile
;
_journal_coeditor_code           HB4343
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200385
_journal_paper_doi               10.1107/S2414314620003855
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C10 H13 N5'
_chemical_formula_moiety         'C10 H13 N5'
_chemical_formula_sum            'C10 H13 N5'
_chemical_formula_weight         203.25
_chemical_name_systematic
;
4-Amino-6-(piperidin-1-yl)pyrimidine-5-carbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.654(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7335(9)
_cell_length_b                   12.4005(10)
_cell_length_c                   7.9206(6)
_cell_measurement_reflns_used    1855
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.901
_cell_volume                     1052.09(15)
_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT (Bruker, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12900
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.901
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                1452
_reflns_number_total             1855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4343sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557683
_cod_database_fobs_code          1557683
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              68173
_shelx_res_checksum              7661