2-Butylamino-6-chloro-4-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazine
Rui-Zhi Wen; Shui-Fang Li; Jiao-Juan Li; Acta Crystallographica Section E 63 (2007) o3367–o3367; doi:10.1107/S1600536807031637

data_2214534
_publ_section_title
;
 2-Butylamino-6-chloro-4-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazine
;
_journal_coeditor_code           BT2407
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3367
_journal_page_last               o3367
_journal_paper_doi               10.1107/S1600536807031637
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H28 Cl N5'
_chemical_formula_moiety         'C15 H28 Cl N5'
_chemical_formula_sum            'C15 H28 Cl N5'
_chemical_formula_weight         313.87
_chemical_melting_point          .156E-155
_chemical_name_systematic
;
2-Butylamino-6-chloro-4-(2,4,4-trimethylpentan-2-ylamino)-1,3,5-triazine
;
_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                 101.091(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.411(4)
_cell_length_b                   8.2182(17)
_cell_length_c                   23.245(5)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.14
_cell_measurement_theta_min      2.51
_cell_volume                     3638.9(13)
_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  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8608
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^+3.6231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                2283
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214534
_cod_database_fobs_code          2214534