data_2007197
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_publ_section_title
;
The (1S,9aR) and (1S,9aS) Relative Configurations of
3-Fluoro-1,9a-dihydro-1-phenyl-1,2-bis(trifluoromethyl)-4H-quinolizin-4-one
;
loop_
_publ_author_name
  'Swenson, Dale C.'
  'Yamamoto, Michiharu'
  'Burton, Donald J.'
_chemical_formula_moiety  'C17 H10 F7 N O'
_chemical_formula_sum  'C17 H10 F7 N O'
_chemical_formula_weight  377.26
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.543(3)
_cell_length_b  12.760(4)
_cell_length_c  7.800(3)
_cell_angle_alpha  98.39(3)
_cell_angle_beta  114.84(3)
_cell_angle_gamma  88.36(3)
_cell_volume  762.8(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.642
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0587
_refine_ls_wR_factor_obs  .1354
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .2065(6)  .7412(4)  .9650(7)  .0362(13) Uani d . 1 . C
  C2  .0446(6)  .7425(4) 1.0002(6)  .0336(12) Uani d . 1 . C
  C3  -.0586(6)  .6578(4)  .9358(7)  .0357(12) Uani d . 1 . C
  F3  -.2043(4)  .6560(2)  .9612(5)  .0577(10) Uani d . 1 . F
  C4  -.0438(6)  .5576(4)  .8208(7)  .0379(12) Uani d . 1 . C
  O4  -.1590(4)  .4898(3)  .7548(5)  .0540(11) Uani d . 1 . O
  N  .1070(5)  .5507(3)  .8017(6)  .0376(10) Uani d . 1 . N
  C5  .1332(7)  .4583(4)  .6922(7)  .0464(14) Uani d . 1 . C
  H5  .0471  .4051  .6355  .056 Uiso calc R 1 . H
  C6  .2751(7)  .4471(4)  .6701(7)  .0498(15) Uani d . 1 . C
  H6  .2917  .3842  .6038  .060 Uiso calc R 1 . H
  C7  .4069(7)  .5295(4)  .7458(8)  .0466(14) Uani d . 1 . C
  H7  .4983  .5255  .7103  .056 Uiso calc R 1 . H
  C8  .3981(6)  .6111(4)  .8662(8)  .0426(13) Uani d . 1 . C
  H8  .4847  .6639  .9131  .051 Uiso calc R 1 . H
  C9  .2578(5)  .6229(3)  .9304(7)  .0349(12) Uani d . 1 . C
  H9  .3027  .5981 1.0549  .042 Uiso calc R 1 . H
  C10  .1590(7)  .7938(4)  .7850(8)  .0438(14) Uani d . 1 . C
  F10A  .0247(4)  .7435(2)  .6356(4)  .0588(9) Uani d . 1 . F
  F10B  .2840(4)  .7990(3)  .7274(5)  .0645(10) Uani d . 1 . F
  F10C  .1108(4)  .8944(2)  .8090(4)  .0600(9) Uani d . 1 . F
  C11  -.0040(7)  .8374(5) 1.1041(8)  .0487(15) Uani d . 1 . C
  F11A  .0999(4)  .9207(2) 1.1547(5)  .0655(10) Uani d . 1 . F
  F11B  -.0171(5)  .8161(3) 1.2573(5)  .0771(12) Uani d . 1 . F
  F11C  -.1620(4)  .8696(3)  .9906(5)  .0713(11) Uani d . 1 . F
  C12  .3617(6)  .7941(4) 1.1408(7)  .0404(13) Uani d . 1 . C
  C13  .3911(6)  .7624(4) 1.3133(8)  .0486(15) Uani d . 1 . C
  H13  .3174  .7112 1.3167  .058 Uiso calc R 1 . H
  C14  .5288(7)  .8052(5) 1.4826(8)  .062(2) Uani d . 1 . C
  H14  .5475  .7821 1.5971  .075 Uiso calc R 1 . H
  C15  .6346(8)  .8803(6) 1.4786(10)  .071(2) Uani d . 1 . C
  H15  .7251  .9101 1.5916  .085 Uiso calc R 1 . H
  C16  .6105(8)  .9130(5) 1.3124(12)  .080(2) Uani d . 1 . C
  H16  .6865  .9634 1.3116  .096 Uiso calc R 1 . H
  C17  .4695(7)  .8707(5) 1.1378(9)  .059(2) Uani d . 1 . C
  H17  .4512  .8947 1.0241  .071 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .031(3)  .032(3)  .035(3)  -.003(2)  .006(2)  -.001(2)
  C2  .027(3)  .036(3)  .031(3)  .004(2)  .006(2)  .004(2)
  C3  .029(3)  .043(3)  .039(3)  .002(2)  .017(2)  .008(2)
  F3  .037(2)  .071(2)  .066(2)  -.0032(15)  .023(2)  .004(2)
  C4  .035(3)  .035(3)  .039(3)  .001(2)  .009(2)  .013(2)
  O4  .045(2)  .051(2)  .052(2)  -.016(2)  .006(2)  .003(2)
  N  .034(2)  .036(2)  .033(2)  .003(2)  .006(2)  .001(2)
  C5  .050(3)  .043(3)  .028(3)  .005(3)  .001(3)  -.002(2)
  C6  .054(3)  .044(3)  .040(3)  .013(3)  .013(3)  -.002(3)
  C7  .040(3)  .050(3)  .047(3)  .017(3)  .015(3)  .011(3)
  C8  .030(3)  .047(3)  .045(3)  .008(2)  .010(3)  .009(3)
  C9  .025(2)  .034(3)  .032(3)  .002(2)  .000(2)  .004(2)
  C10  .043(3)  .039(3)  .049(4)  .000(3)  .018(3)  .010(3)
  F10A  .061(2)  .058(2)  .036(2)  -.005(2)  -.001(2)  .0085(15)
  F10B  .066(2)  .071(2)  .071(2)  .010(2)  .038(2)  .026(2)
  F10C  .069(2)  .041(2)  .063(2)  .012(2)  .019(2)  .017(2)
  C11  .035(3)  .057(4)  .048(4)  .009(3)  .013(3)  .004(3)
  F11A  .054(2)  .044(2)  .080(2)  .002(2)  .018(2)  -.014(2)
  F11B  .095(3)  .086(3)  .060(2)  .016(2)  .046(2)  .001(2)
  F11C  .043(2)  .066(2)  .085(3)  .022(2)  .012(2)  .002(2)
  C12  .030(3)  .040(3)  .040(3)  -.001(2)  .008(2)  -.005(2)
  C13  .035(3)  .051(3)  .048(4)  -.001(2)  .010(3)  -.003(3)
  C14  .043(3)  .080(4)  .041(4)  .003(3)  .002(3)  -.009(3)
  C15  .039(4)  .081(5)  .064(5)  -.004(3)  .004(3)  -.017(4)
  C16  .047(4)  .063(4)  .105(6)  -.030(3)  .015(4)  -.019(4)
  C17  .048(3)  .057(4)  .063(4)  -.014(3)  .017(3)  -.001(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.518(7) yes
  C1 C12 . 1.532(6) yes
  C1 C10 . 1.538(7) yes
  C1 C9 . 1.577(6) yes
  C2 C3 . 1.312(6) yes
  C2 C11 . 1.505(7) yes
  C3 F3 . 1.342(5) yes
  C3 C4 . 1.486(7) yes
  C4 O4 . 1.214(5) yes
  C4 N . 1.356(6) yes
  N C5 . 1.421(6) yes
  N C9 . 1.492(6) yes
  C5 C6 . 1.296(7) yes
  C5 H5 .  .93 ?
  C6 C7 . 1.432(7) yes
  C6 H6 .  .93 ?
  C7 C8 . 1.319(7) yes
  C7 H7 .  .93 ?
  C8 C9 . 1.477(7) yes
  C8 H8 .  .93 ?
  C9 H9 .  .98 ?
  C10 F10B . 1.327(6) yes
  C10 F10A . 1.337(5) yes
  C10 F10C . 1.347(5) yes
  C11 F11A . 1.308(6) yes
  C11 F11B . 1.313(7) yes
  C11 F11C . 1.358(6) yes
  C12 C17 . 1.371(7) yes
  C12 C13 . 1.381(8) yes
  C13 C14 . 1.396(7) yes
  C13 H13 .  .93 ?
  C14 C15 . 1.348(9) yes
  C14 H14 .  .93 ?
  C15 C16 . 1.351(10) yes
  C15 H15 .  .93 ?
  C16 C17 . 1.429(9) yes
  C16 H16 .  .93 ?
  C17 H17 .  .93 ?