#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008247
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  416
_journal_page_last  419
_publ_section_title
;
Two new spiro lactam-lactones
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Zukerman-Schpector, J.'
  'Biaggio, Francisco C.'
  'Rufino, Alessandra R.'
  'Caracelli, I.'
_chemical_formula_moiety  'C9 H13 N O3'
_chemical_formula_sum  'C9 H13 N O3'
_chemical_formula_weight  183.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  11.009(2)
_cell_length_b  5.9490(10)
_cell_length_c  14.466(3)
_cell_angle_alpha  90.00
_cell_angle_beta  105.660(10)
_cell_angle_gamma  90.00
_cell_volume  912.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.334
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
  N 0.4728(4) -0.1902(8) 0.0979(3) 0.0565(13) Uani d . 1 . . N
  H1N 0.4459 -0.1629 0.0374 0.068 Uiso calc R 1 . . H
  O1 0.6193(3) 0.0732(7) 0.1048(2) 0.0643(12) Uani d . 1 . . O
  O2A 0.1856(9) -0.4237(18) 0.1076(8) 0.055(2) Uani d PU 0.600(15) A 3 O
  O2B 0.1941(14) -0.349(3) 0.0710(12) 0.060(4) Uani d PU 0.400(15) A 4 O
  O3 0.2574(4) -0.1065(7) 0.1818(3) 0.0863(15) Uani d . 1 . . O
  C1 0.2784(5) -0.2693(10) 0.1424(4) 0.0523(13) Uani d . 1 . . C
  C3A 0.2377(6) -0.6266(16) 0.0780(6) 0.056(3) Uani d PD 0.600(15) A 1 C
  H3A 0.2515 -0.7368 0.1302 0.067 Uiso d PR 0.600(15) A 1 H
  C3B 0.2291(7) -0.5158(15) 0.0136(11) 0.069(6) Uani d PD 0.400(15) A 2 C
  H3B 0.2286 -0.4461 -0.0479 0.082 Uiso d PR 0.400(15) A 2 H
  C4 0.3629(5) -0.5541(10) 0.0666(5) 0.085(2) Uani d D 1 . . C
  H4A 0.3551 -0.5054 0.0013 0.102 Uiso calc R 1 B 1 H
  H4B 0.4231 -0.6767 0.0818 0.102 Uiso calc R 1 B 1 H
  C5 0.4044(5) -0.3635(9) 0.1353(4) 0.0538(14) Uani d . 1 . . C
  C7 0.5706(5) -0.0709(9) 0.1457(4) 0.0516(13) Uani d . 1 . . C
  C8 0.6233(5) -0.1077(9) 0.2518(4) 0.0603(15) Uani d . 1 . . C
  H8A 0.6355 0.0374 0.2836 0.072 Uiso calc R 1 . . H
  H8B 0.7053 -0.1785 0.2631 0.072 Uiso calc R 1 . . H
  C9 0.5412(6) -0.2510(12) 0.2969(4) 0.0768(19) Uani d . 1 . . C
  H9A 0.5915 -0.3089 0.3580 0.092 Uiso calc R 1 . . H
  H9B 0.4743 -0.1594 0.3090 0.092 Uiso calc R 1 . . H
  C10 0.4852(5) -0.4418(11) 0.2333(5) 0.0761(19) Uani d . 1 . . C
  H10A 0.4335 -0.5306 0.2643 0.091 Uiso calc R 1 . . H
  H10B 0.5523 -0.5376 0.2243 0.091 Uiso calc R 1 . . H
  C11 0.1469(6) -0.7218(12) -0.0088(4) 0.088(2) Uani d D 1 . . C
  H11A 0.0986 -0.6331 -0.0614 0.132 Uiso d R 1 . . H
  H11B 0.0917 -0.7842 0.0258 0.132 Uiso d R 1 . . H
  H11C 0.1882 -0.8413 -0.0331 0.132 Uiso d 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
  N 0.057(3) 0.068(3) 0.054(3) -0.008(2) 0.031(2) -0.005(2)
  O1 0.063(2) 0.073(3) 0.060(2) -0.019(2) 0.0221(18) 0.010(2)
  O2A 0.046(4) 0.068(6) 0.056(6) 0.008(4) 0.024(4) 0.008(4)
  O2B 0.044(6) 0.073(10) 0.062(9) 0.014(6) 0.011(6) 0.005(7)
  O3 0.083(3) 0.067(3) 0.126(4) 0.010(2) 0.058(3) -0.021(3)
  C1 0.051(3) 0.054(3) 0.061(3) 0.005(3) 0.030(3) 0.005(3)
  C3A 0.054(5) 0.055(6) 0.059(6) 0.006(5) 0.018(5) -0.001(5)
  C3B 0.081(11) 0.071(11) 0.050(10) 0.006(9) 0.011(8) -0.012(8)
  C4 0.083(5) 0.052(4) 0.141(6) -0.010(4) 0.066(4) -0.024(4)
  C5 0.047(3) 0.050(3) 0.075(4) 0.004(3) 0.033(3) 0.002(3)
  C7 0.049(3) 0.055(3) 0.057(3) 0.004(3) 0.025(3) -0.001(3)
  C8 0.064(3) 0.055(3) 0.062(3) -0.003(3) 0.017(3) 0.007(3)
  C9 0.076(4) 0.093(5) 0.064(4) 0.008(4) 0.024(3) 0.027(4)
  C10 0.063(4) 0.070(4) 0.104(5) 0.000(3) 0.038(4) 0.031(4)
  C11 0.082(5) 0.088(5) 0.092(5) -0.015(4) 0.019(4) -0.017(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  N C7 1.319(6) yes
  N C5 1.464(6) yes
  O1 C7 1.242(6) yes
  O2A C1 1.365(11) no
  O2B C1 1.279(16) no
  O3 C1 1.178(6) yes
  C1 C5 1.524(7) no
  C3A C11 1.490(5) no
  C3A C4 1.495(5) no
  C3B C4 1.483(5) no
  C3B C11 1.506(5) no
  C4 C5 1.496(8) no
  C5 C10 1.529(8) no
  C7 C8 1.504(7) no
  C8 C9 1.512(7) no
  C9 C10 1.486(9) no