4-Chloro-6-(piperidin-1-yl)-<i>N</i>^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
Xin-Yu Tang; Fei Wen; Ling Qin; Lei Xu; Yue-Guang Yin; Acta Crystallographica Section E 63 (2007) o3288–o3288; doi:10.1107/S1600536807027341

data_2214138
_publ_section_title
4-Chloro-6-(piperidin-1-yl)-<i>N</i>^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
_journal_coeditor_code           CV2257
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3288
_journal_page_last               o3288
_journal_paper_doi               10.1107/S1600536807027341
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C16 H28 Cl N5'
_chemical_formula_moiety         'C16 H28 Cl N5'
_chemical_formula_sum            'C16 H28 Cl N5'
_chemical_formula_weight         325.88
_chemical_melting_point          .103E-103
_chemical_name_systematic
;
4-Chloro-6-(piperidin-1-yl)-N^2^-(2,4,4-trimethylpentan-2-yl)-
1,3,5-triazin-2-amine
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.818(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.603(3)
_cell_length_b                   7.9486(12)
_cell_length_c                   19.659(3)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.7
_cell_volume                     3669.2(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16244
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0479P)^2^+1.7404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                3747
_reflns_number_total             4366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2257.cif
_cod_data_source_block           I
_cod_original_cell_volume        3669.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214138
_cod_database_fobs_code          2214138