data_2200331
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o406
_journal_page_last  o407
_publ_section_title
;
8-Oxa-1-aza-7-phenylbicyclo[5.2.1]decane-9,10-dione
;
loop_
_publ_author_name
  'Kubicki, Maciej'
  'Codding, Penelope W.'
_chemical_formula_moiety  'C14 H15 N O3'
_chemical_formula_sum  'C14 H15 N O3'
_chemical_formula_weight  245.27
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  6.7112(8)
_cell_length_b  10.4414(8)
_cell_length_c  17.687(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1239.4(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.314
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .0144(5)  .2640(3)  .86377(19)  .0510(8) Uani d . 1 . . N
  C2  .0850(7)  .3872(4)  .8327(3)  .0621(12) Uani d . 1 . . C
  H21  .1103  .4470  .8735  .081 Uiso calc R 1 . . H
  H22  -.0161  .4236  .7999  .081 Uiso calc R 1 . . H
  C3  .2745(8)  .3645(4)  .7883(2)  .0652(12) Uani d . 1 . . C
  H31  .3350  .4468  .7773  .085 Uiso calc R 1 . . H
  H32  .2399  .3250  .7404  .085 Uiso calc R 1 . . H
  C4  .4287(7)  .2803(4)  .8280(3)  .0658(12) Uani d . 1 . . C
  H41  .4284  .3023  .8813  .086 Uiso calc R 1 . . H
  H42  .5591  .3023  .8082  .086 Uiso calc R 1 . . H
  C5  .4021(8)  .1332(4)  .8212(2)  .0630(12) Uani d . 1 . . C
  H51  .3067  .1172  .7811  .082 Uiso calc R 1 . . H
  H52  .5285  .0975  .8049  .082 Uiso calc R 1 . . H
  C6  .3337(8)  .0574(4)  .8913(2)  .0575(11) Uani d . 1 . . C
  H61  .3562  -.0329  .8815  .075 Uiso calc R 1 . . H
  H62  .4185  .0815  .9334  .075 Uiso calc R 1 . . H
  C7  .1171(7)  .0740(3)  .9160(2)  .0474(10) Uani d . 1 . . C
  C71  .0491(8)  -.0121(3)  .9802(2)  .0578(12) Uani d . 1 . . C
  C72  .1773(11)  -.0245(5) 1.0421(2)  .0839(18) Uani d . 1 . . C
  H72  .2983  .0188 1.0432  .101 Uiso calc R 1 . . H
  C73  .1203(15)  -.1031(5) 1.1023(3)  .112(3) Uani d . 1 . . C
  H73  .2041  -.1137 1.1437  .134 Uiso calc R 1 . . H
  C74  -.0623(13)  -.1653(5) 1.0998(3)  .104(3) Uani d . 1 . . C
  H74  -.1022  -.2158 1.1404  .125 Uiso calc R 1 . . H
  C75  -.1825(10)  -.1531(5) 1.0391(3)  .0907(18) Uani d . 1 . . C
  H75  -.3032  -.1968 1.0376  .109 Uiso calc R 1 . . H
  C76  -.1271(9)  -.0759(4)  .9791(3)  .0734(14) Uani d . 1 . . C
  H76  -.2114  -.0676  .9377  .088 Uiso calc R 1 . . H
  O8  -.0105(5)  .0538(2)  .85033(15)  .0568(8) Uani d . 1 . . O
  C9  -.0398(6)  .1662(4)  .8152(2)  .0555(10) Uani d . 1 . . C
  O9  -.1123(6)  .1764(3)  .75395(17)  .0788(11) Uani d . 1 . . O
  C10  .0909(6)  .2164(3)  .9297(2)  .0468(9) Uani d . 1 . . C
  O10  .1485(5)  .2767(2)  .98398(14)  .0628(9) Uani d . 1 . . O
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
  N1  .054(2)  .0398(16)  .0598(19)  .0039(16)  .0046(18)  .0027(14)
  C2  .073(3)  .038(2)  .076(3)  .003(2)  .012(3)  .0095(19)
  C3  .076(3)  .052(2)  .068(3)  -.005(2)  .014(3)  .011(2)
  C4  .066(3)  .057(2)  .075(3)  -.003(2)  .016(3)  .001(2)
  C5  .063(3)  .064(3)  .062(2)  .005(2)  .018(2)  -.007(2)
  C6  .075(3)  .0380(19)  .059(2)  .005(2)  .001(2)  -.0045(19)
  C7  .061(3)  .0311(16)  .050(2)  -.0066(19)  -.002(2)  -.0066(15)
  C71  .086(3)  .0314(17)  .056(2)  -.002(2)  .009(2)  -.0048(17)
  C72  .138(5)  .060(3)  .054(2)  -.031(3)  -.004(3)  .001(2)
  C73  .209(8)  .070(3)  .056(3)  -.026(5)  .000(4)  .006(3)
  C74  .181(8)  .045(3)  .085(4)  -.014(4)  .046(5)  .003(3)
  C75  .114(5)  .052(3)  .107(4)  -.019(3)  .030(4)  .009(3)
  C76  .083(3)  .049(2)  .088(3)  -.008(3)  .012(3)  .007(2)
  O8  .074(2)  .0420(14)  .0538(15)  -.0129(15)  -.0095(16)  -.0033(12)
  C9  .051(2)  .055(2)  .061(2)  -.004(2)  -.004(2)  .001(2)
  O9  .083(2)  .084(2)  .0691(18)  -.009(2)  -.0246(19)  .0089(18)
  C10  .054(2)  .0374(17)  .0495(19)  .0019(18)  .0110(19)  -.0051(17)
  O10  .095(2)  .0393(14)  .0540(16)  -.0084(17)  .0121(17)  -.0108(13)
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
  N1 C10 . 1.368(5) y
  N1 C9 . 1.383(5) y
  N1 C2 . 1.477(5) y
  C2 C3 . 1.513(6) ?
  C2 H21 .  .9700 ?
  C2 H22 .  .9700 ?
  C3 C4 . 1.529(6) ?
  C3 H31 .  .9700 ?
  C3 H32 .  .9700 ?
  C4 C5 . 1.551(6) ?
  C4 H41 .  .9700 ?
  C4 H42 .  .9700 ?
  C5 C6 . 1.541(5) ?
  C5 H51 .  .9700 ?
  C5 H52 .  .9700 ?
  C6 C7 . 1.528(6) ?
  C6 H61 .  .9700 ?
  C6 H62 .  .9700 ?
  C7 O8 . 1.459(4) y
  C7 C10 . 1.517(5) ?
  C7 C71 . 1.519(5) y
  C71 C76 . 1.357(7) ?
  C71 C72 . 1.398(7) ?
  C72 C73 . 1.398(7) ?
  C72 H72 .  .9300 ?
  C73 C74 . 1.387(11) ?
  C73 H73 .  .9300 ?
  C74 C75 . 1.349(8) ?
  C74 H74 .  .9300 ?
  C75 C76 . 1.384(7) ?
  C75 H75 .  .9300 ?
  C76 H76 .  .9300 ?
  O8 C9 . 1.342(5) y
  C9 O9 . 1.193(5) y
  C10 O10 . 1.211(4) y