(<i>E</i>)-5-Benzyl-1-methyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
Xu, Liang-Zhong; Yin, Rui-Feng; Li, Hong-Xin; Acta Crystallographica Section E 66 (2010) o867–; doi:10.1107/S1600536810009426

data_2225595
_publ_section_title
;
 (<i>E</i>)-5-Benzyl-1-methyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
;
_journal_coeditor_code           IS2529
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o867
_journal_paper_doi               10.1107/S1600536810009426
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H15 N5 O2'
_chemical_formula_moiety         'C11 H15 N5 O2'
_chemical_formula_sum            'C11 H15 N5 O2'
_chemical_formula_weight         249.28
_chemical_name_systematic
;
(<i>E</i>)-5-Benzyl-1-methyl-<i>N</i>-nitro-1,3,5-triazinan-2-imine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.293(3)
_cell_length_b                   6.7769(14)
_cell_length_c                   14.858(3)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.27
_cell_volume                     1181.4(5)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10812
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.284
_refine_ls_extinction_coef       0.053(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0641P)^2^+0.4408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                2215
_reflns_number_total             2697
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2529.cif
_cod_data_source_block           I
_cod_original_cell_volume        1181.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225595
_cod_database_fobs_code          2225595