data_7150364
_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
6,7-Bis(trifluoromethyl)-2,4-diazabicyclo(3.2.0)heptan-3-one
_chemical_formula_moiety  'C7 H6 F6 N2 O1'
_chemical_formula_structural  'C7 H6 F6 N2 O1'
_chemical_formula_sum  'C7 H6 F6 N2 O'
_chemical_formula_weight  248.14
_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  13.243(3)
_cell_length_b  5.6585(5)
_cell_length_c  13.304(3)
_cell_angle_alpha  90
_cell_angle_beta  116.610(10)
_cell_angle_gamma  90
_cell_volume  891.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_cell_measurement_wavelength  0.71073
_exptl_crystal_density_diffrn  1.849
_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
C1 C 0.8434(2) -0.0656(6) 1.0585(3) 0.0392(8) Uani 1 1 d . . .
H1 H 0.862 -0.234 1.0711 0.047 Uiso 1 1 calc R . .
C3 C 0.9517(2) 0.2703(6) 1.0881(2) 0.0344(7) Uani 1 1 d . . .
C5 C 0.8309(2) 0.0265(5) 0.9436(2) 0.0352(7) Uani 1 1 d . . .
H5 H 0.8545 -0.0844 0.9016 0.042 Uiso 1 1 calc R . .
C6 C 0.7021(2) 0.0476(6) 0.9014(2) 0.0354(7) Uani 1 1 d . . .
H6 H 0.6739 0.2081 0.8772 0.042 Uiso 1 1 calc R . .
C7 C 0.7166(3) -0.0103(6) 1.0209(3) 0.0383(8) Uani 1 1 d . . .
H7 H 0.6755 -0.155 1.0199 0.046 Uiso 1 1 calc R . .
C8 C 0.6355(3) -0.1355(6) 0.8174(3) 0.0431(8) Uani 1 1 d . . .
C9 C 0.6876(3) 0.1828(6) 1.0795(3) 0.0482(9) Uani 1 1 d . . .
N2 N 0.9277(2) 0.0858(5) 1.1382(2) 0.0446(7) Uani 1 1 d . . .
H2 H 0.9531 0.078 1.2058 0.053 Uiso 1 1 d R . .
N4 N 0.8941(2) 0.2439(5) 0.9761(2) 0.0392(7) Uani 1 1 d . . .
H4 H 0.9112 0.3245 0.9364 0.047 Uiso 1 1 d R . .
O3 O 1.01646(18) 0.4339(4) 1.13708(17) 0.0427(6) Uani 1 1 d . . .
F1 F 0.67721(17) -0.3521(3) 0.85242(17) 0.0565(6) Uani 1 1 d . . .
F2 F 0.63592(19) -0.1049(4) 0.71885(16) 0.0710(7) Uani 1 1 d . . .
F3 F 0.52817(16) -0.1408(4) 0.79908(19) 0.0669(7) Uani 1 1 d . . .
F4 F 0.7216(2) 0.1358(4) 1.18764(19) 0.0752(7) Uani 1 1 d . . .
F5 F 0.73298(17) 0.3917(3) 1.07500(17) 0.0575(6) Uani 1 1 d . . .
F6 F 0.57668(18) 0.2200(5) 1.0332(2) 0.0803(8) 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
C1 0.0426(18) 0.0307(17) 0.0387(17) 0.0041(15) 0.0131(14) 0.0023(15)
C3 0.0320(16) 0.0409(19) 0.0299(17) -0.0001(15) 0.0136(13) 0.0002(15)
C5 0.0420(18) 0.0300(17) 0.0363(17) -0.0049(14) 0.0200(14) -0.0017(14)
C6 0.0378(17) 0.0245(16) 0.0431(18) 0.0004(14) 0.0174(14) -0.0006(14)
C7 0.0446(18) 0.0308(17) 0.0435(18) 0.0039(15) 0.0233(15) -0.0024(14)
C8 0.047(2) 0.037(2) 0.0390(18) 0.0027(16) 0.0134(15) -0.0011(16)
C9 0.059(2) 0.040(2) 0.057(2) -0.0015(17) 0.0356(19) -0.0018(17)
N2 0.0498(16) 0.0480(17) 0.0288(13) 0.0059(13) 0.0113(12) -0.0065(14)
N4 0.0471(15) 0.0413(16) 0.0313(14) -0.0008(13) 0.0195(12) -0.0154(13)
O3 0.0474(13) 0.0464(14) 0.0341(11) -0.0058(11) 0.0180(10) -0.0117(12)
F1 0.0696(13) 0.0312(11) 0.0598(13) -0.0035(10) 0.0211(10) -0.0016(10)
F2 0.0999(17) 0.0652(15) 0.0429(12) -0.0064(11) 0.0276(11) -0.0234(13)
F3 0.0406(12) 0.0623(14) 0.0828(15) -0.0096(12) 0.0143(10) -0.0103(10)
F4 0.125(2) 0.0624(15) 0.0636(15) -0.0005(12) 0.0646(14) 0.0012(14)
F5 0.0825(15) 0.0352(12) 0.0708(14) -0.0063(10) 0.0486(12) -0.0026(10)
F6 0.0591(15) 0.0824(18) 0.114(2) -0.0186(15) 0.0517(14) 0.0047(12)
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
C1 N2 1.429(4) . ?
C1 C5 1.551(4) . ?
C1 C7 1.555(4) . ?
C3 O3 1.231(4) . ?
C3 N4 1.344(4) . ?
C3 N2 1.351(4) . ?
C5 N4 1.442(4) . ?
C5 C6 1.543(4) . ?
C6 C8 1.489(5) . ?
C6 C7 1.549(4) . ?
C7 C9 1.488(5) . ?
C8 F2 1.325(4) . ?
C8 F3 1.331(4) . ?
C8 F1 1.339(4) . ?
C9 F4 1.328(4) . ?
C9 F6 1.331(4) . ?
C9 F5 1.339(4) . ?