4-Chloro-6-morpholino-<i>N</i>^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
Yi-Ping Jiang; Ting Qiu; Liang-En Wang; Jia-Ning Wang; Acta Crystallographica Section E 63 (2007) o3173–o3173; doi:10.1107/S1600536807027924

data_2214452
_publ_section_title
4-Chloro-6-morpholino-<i>N</i>^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
_journal_coeditor_code           XU2270
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3173
_journal_page_last               o3173
_journal_paper_doi               10.1107/S1600536807027924
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H26 Cl N5 O'
_chemical_formula_moiety         'C15 H26 Cl N5 O'
_chemical_formula_sum            'C15 H26 Cl N5 O'
_chemical_formula_weight         327.86
_chemical_melting_point          .369E-305
_chemical_name_systematic
;
4-Chloro-6-morpholino-N^2^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazin-2-amine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.939(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.119(3)
_cell_length_b                   7.4964(17)
_cell_length_c                   17.083(4)
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.9
_cell_volume                     1769.0(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_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 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.035
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9840
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         1.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.099
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                2385
_reflns_number_total             3618
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2270.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214452
_cod_database_fobs_code          2214452