data_7150363
_journal_name_full  'Organic and Biomolecular Chemistry'
_journal_year      2004
_publ_section_title
;
1H-1,3-Diazepines, 5H-1,3-diazepines,
1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenes
;
loop_
_publ_author_name
  'Curt Wentrup'
_chemical_name_common
5,6-Bis(trifluoromethyl)-2-methoxy-1H-1,3-diazepine
_chemical_formula_moiety  'C8 H6 F6 N2 O1'
_chemical_formula_structural  'C8 H6 N2 F6 O'
_chemical_formula_sum  'C8 H6 F6 N2 O'
_chemical_formula_weight  260.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number  14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a  9.642(7)
_cell_length_b  10.277(7)
_cell_length_c  10.081(7)
_cell_angle_alpha  90
_cell_angle_beta  91.89(3)
_cell_angle_gamma  90
_cell_volume  998.4(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_cell_measurement_wavelength  0.71073
_exptl_crystal_density_diffrn  1.731
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.6697(2) 0.2410(2) 0.2761(2) 0.0351(5) Uani 1 1 d . . .
C4 C 0.6834(3) 0.0649(3) 0.4172(2) 0.0437(6) Uani 1 1 d . . .
H4 H 0.6261 0.0332 0.4822 0.052 Uiso 1 1 calc R . .
C5 C 0.7610(3) -0.0240(2) 0.3599(2) 0.0440(6) Uani 1 1 d . . .
C6 C 0.8534(3) 0.0096(2) 0.2498(2) 0.0429(6) Uani 1 1 d . . .
C7 C 0.8175(3) 0.0991(3) 0.1601(2) 0.0424(6) Uani 1 1 d . . .
H7 H 0.8777 0.1148 0.0917 0.051 Uiso 1 1 calc R . .
C8 C 0.5865(3) 0.4447(3) 0.3507(3) 0.0586(8) Uani 1 1 d . . .
H8A H 0.5126 0.4015 0.3947 0.088 Uiso 1 1 calc R . .
H8B H 0.553 0.5254 0.3139 0.088 Uiso 1 1 calc R . .
H8C H 0.6613 0.4617 0.4135 0.088 Uiso 1 1 calc R . .
C9 C 0.7460(4) -0.1623(3) 0.4001(3) 0.0680(9) Uani 1 1 d . . .
C10 C 0.9928(4) -0.0513(4) 0.2414(3) 0.0656(9) Uani 1 1 d . . .
N1 N 0.6949(2) 0.1712(2) 0.16221(18) 0.0404(5) Uani 1 1 d . . .
H1 H 0.6825 0.2142 0.0972 0.048 Uiso 1 1 d R . .
N3 N 0.6744(2) 0.1987(2) 0.39498(18) 0.0396(5) Uani 1 1 d . . .
O2 O 0.63525(19) 0.36271(17) 0.24566(17) 0.0459(5) Uani 1 1 d . . .
F1 F 0.6465(3) -0.1801(2) 0.4868(3) 0.1103(9) Uani 1 1 d . . .
F2 F 0.8597(3) -0.2135(2) 0.4559(3) 0.1049(9) Uani 1 1 d . . .
F3 F 0.7130(3) -0.2382(2) 0.2970(2) 0.1057(9) Uani 1 1 d . . .
F4 F 1.0662(2) -0.0436(3) 0.3536(2) 0.1084(10) Uani 1 1 d . . .
F5 F 0.9893(3) -0.1760(2) 0.2105(3) 0.1016(8) Uani 1 1 d . . .
F6 F 1.0682(2) 0.0022(3) 0.1472(3) 0.0997(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C2 0.0369(12) 0.0368(12) 0.0317(12) -0.0017(9) 0.0011(9) -0.0016(10)
C4 0.0553(15) 0.0461(15) 0.0299(12) 0.0035(10) 0.0023(10) -0.0011(12)
C5 0.0577(15) 0.0395(14) 0.0343(12) 0.0007(10) -0.0063(11) 0.0020(11)
C6 0.0509(15) 0.0435(14) 0.0341(13) -0.0075(10) -0.0017(10) 0.0045(11)
C7 0.0517(14) 0.0454(14) 0.0305(12) -0.0087(10) 0.0058(10) -0.0011(11)
C8 0.0713(19) 0.0482(16) 0.0563(17) -0.0071(13) 0.0001(14) 0.0200(14)
C9 0.094(2) 0.0462(17) 0.0640(19) 0.0100(15) 0.0002(18) 0.0070(16)
C10 0.0654(19) 0.076(2) 0.0553(18) -0.0132(16) 0.0009(15) 0.0217(16)
N1 0.0561(13) 0.0408(11) 0.0241(9) 0.0026(8) -0.0015(8) 0.0028(9)
N3 0.0492(12) 0.0400(12) 0.0298(11) -0.0022(8) 0.0033(8) 0.0020(9)
O2 0.0586(11) 0.0384(10) 0.0405(10) 0.0020(7) 0.0002(8) 0.0072(8)
F1 0.148(2) 0.0653(14) 0.120(2) 0.0400(13) 0.0487(18) 0.0027(14)
F2 0.136(2) 0.0759(16) 0.1013(17) 0.0286(12) -0.0167(15) 0.0394(14)
F3 0.172(2) 0.0449(11) 0.0992(17) -0.0075(11) -0.0106(16) -0.0147(13)
F4 0.0716(13) 0.173(3) 0.0787(15) -0.0346(15) -0.0283(11) 0.0443(15)
F5 0.1167(19) 0.0740(14) 0.1136(18) -0.0234(13) -0.0043(15) 0.0475(13)
F6 0.0709(14) 0.128(2) 0.1019(18) 0.0058(14) 0.0322(13) 0.0321(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 N3 1.275(3) . ?
C2 O2 1.327(3) . ?
C2 N1 1.382(3) . ?
C4 C5 1.325(4) . ?
C4 N3 1.396(3) . ?
C5 C9 1.486(4) . ?
C5 C6 1.487(4) . ?
C6 C7 1.328(4) . ?
C6 C10 1.488(4) . ?
C7 N1 1.395(3) . ?
C8 O2 1.444(3) . ?
C9 F2 1.325(4) . ?
C9 F3 1.330(4) . ?
C9 F1 1.332(4) . ?
C10 F4 1.317(4) . ?
C10 F5 1.320(4) . ?
C10 F6 1.333(4) . ?