(<i>E</i>)-3-[1-(2,4-Difluorophenyl)ethyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
Zhong, Yuan-yuan; Li, Cong-cong; Xu, Liang-zhong; Acta Crystallographica Section E 66 (2010) o1981–; doi:10.1107/S1600536810026425

data_2226841
_publ_section_title
;
 (<i>E</i>)-3-[1-(2,4-Difluorophenyl)ethyl]-5-methyl-<i>N</i>-nitro-1,3,5-oxadiazinan-4-imine
;
_journal_coeditor_code           DN2586
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1981
_journal_paper_doi               10.1107/S1600536810026425
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H14 F2 N4 O3'
_chemical_formula_moiety         'C12 H14 F2 N4 O3'
_chemical_formula_sum            'C12 H14 F2 N4 O3'
_chemical_formula_weight         300.27
_chemical_name_systematic
;
(<i>E</i>)-3-[1-(2,4-Difluorophenyl)ethyl]-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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.385(3)
_cell_length_b                   6.7470(13)
_cell_length_c                   15.073(3)
_cell_measurement_reflns_used    1502
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      27.7
_cell_volume                     1335.1(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'Crystalclear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13266
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         72.30
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_correction_T_min  0.7621
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.299
_refine_ls_extinction_coef       0.0131(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0692P)^2^+0.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                2168
_reflns_number_total             2567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2586.cif
_cod_data_source_block           I
_cod_original_cell_volume        1335.0(5)
_cod_database_code               2226841
_cod_database_fobs_code          2226841