<i>N</i>^2^-Benzyl-6-chloro-<i>N</i>^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
Cui, Jian-Lan; Cai, Jian-Bo; Deng, Yi; Acta Crystallographica Section E 63 (2007) o3968–o3968; doi:10.1107/S1600536807042559

data_2215503
_publ_section_title
<i>N</i>^2^-Benzyl-6-chloro-<i>N</i>^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-2,4-diamine
_journal_coeditor_code           HB2528
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3968
_journal_page_last               o3968
_journal_paper_doi               10.1107/S1600536807042559
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H26 Cl N5'
_chemical_formula_moiety         'C18 H26 Cl N5'
_chemical_formula_sum            'C18 H26 Cl N5'
_chemical_formula_weight         347.89
_chemical_melting_point          422.0(10)
_chemical_name_systematic
;
N^2^-Benzyl-6-chloro-N^4^-(2,4,4-trimethylpentan-2-yl)-1,3,5-triazine-
2,4-diamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.36(3)
_cell_angle_beta                 96.33(3)
_cell_angle_gamma                96.46(3)
_cell_formula_units_Z            8
_cell_length_a                   8.0987(16)
_cell_length_b                   20.811(4)
_cell_length_c                   23.984(5)
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     3831.6(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHElXTL (Sheldrick, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.970
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.528
_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_parameters     979
_refine_ls_number_reflns         17590
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0532P)^2^+1.4707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                14508
_reflns_number_total             17590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2528.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '421-423' was changed to '422.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '421-423' was changed to '422.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3831.6(13)
_cod_database_code               2215503
_cod_database_fobs_code          2215503