3-[(<i>E</i>)-3,7-Dimethylocta-2,6-dienyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
Kang, Tie-Niu; Zhang, Li; Ling, Yun; Yang, Xin-Ling; Acta Crystallographica Section E 64 (2008) o1154–; doi:10.1107/S160053680801492X

data_2218502
_publ_section_title
3-[(<i>E</i>)-3,7-Dimethylocta-2,6-dienyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
_journal_coeditor_code           RK2083
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1154
_journal_paper_doi               10.1107/S160053680801492X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H24 N4 O3'
_chemical_formula_moiety         'C14 H24 N4 O3'
_chemical_formula_sum            'C14 H24 N4 O3'
_chemical_formula_weight         296.37
_chemical_name_systematic
;
3-[(<i>E</i>)-3,7-Dimethylocta-2,6-dienyl]-5-methyl-<i>N</i>-nitro-
1,3,5-oxadiazinan-4-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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9318(16)
_cell_length_b                   6.6423(13)
_cell_length_c                   31.191(7)
_cell_measurement_reflns_used    7693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.60
_cell_volume                     1620.5(6)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2000)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2000)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2000)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            2825
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                1306
_reflns_number_total             2825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218502
_cod_database_fobs_code          2218502