#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202594.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_2202594
loop_
_publ_author_name
'Hoong-Kun Fun'
'Lei Wang'
'Jian-Hua Xu'
'Xue-Mei Li'
'Shu-Sheng Zhang'
_publ_section_title
;
Ethyl 1-acetyl-2'-methyl-2-oxo-4',5'-dihydro-1H-indoline-
3-spiro-5'-oxazole-4'-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1827
_journal_page_last               o1829
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C16 H16 N2 O5'
_chemical_formula_moiety         'C16 H16 N2 O5'
_chemical_formula_sum            'C16 H16 N2 O5'
_chemical_formula_weight         316.31
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.015(4)
_cell_angle_beta                 63.933(3)
_cell_angle_gamma                88.200(4)
_cell_formula_units_Z            2
_cell_length_a                   9.348(2)
_cell_length_b                   9.614(2)
_cell_length_c                   9.872(2)
_cell_measurement_temperature    293(2)
_cell_volume                     774.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.357
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 0.30739(14) 0.57549(13) -0.14506(13) 0.0592(3) Uani d . 1 . . O
O2 0.42104(17) 0.15219(14) -0.12144(17) 0.0745(4) Uani d . 1 . . O
O3 0.27378(11) 0.63940(10) 0.14496(12) 0.0444(3) Uani d . 1 . . O
O4 -0.16134(14) 0.37897(13) 0.42009(13) 0.0600(3) Uani d . 1 . . O
O5 -0.04497(13) 0.29579(11) 0.20439(13) 0.0495(3) Uani d . 1 . . O
N1 0.35867(13) 0.35248(13) -0.02983(14) 0.0407(3) Uani d . 1 . . N
N2 0.00556(14) 0.64982(13) 0.25250(15) 0.0449(3) Uani d . 1 . . N
C1 0.30131(16) 0.48861(16) -0.03393(17) 0.0403(3) Uani d . 1 . . C
C2 0.21875(16) 0.50624(15) 0.13327(16) 0.0378(3) Uani d . 1 . . C
C3 0.26257(15) 0.37856(15) 0.22084(16) 0.0376(3) Uani d . 1 . . C
C4 0.23698(19) 0.34449(18) 0.37334(19) 0.0486(4) Uani d . 1 . . C
C5 0.2924(2) 0.2187(2) 0.4264(2) 0.0580(4) Uani d . 1 . . C
C6 0.3726(2) 0.13138(19) 0.3278(2) 0.0594(5) Uani d . 1 . . C
C7 0.3992(2) 0.16460(17) 0.1742(2) 0.0509(4) Uani d . 1 . . C
C8 0.34167(16) 0.28908(15) 0.12318(17) 0.0391(3) Uani d . 1 . . C
C9 0.40784(18) 0.27915(19) -0.15106(19) 0.0506(4) Uani d . 1 . . C
C10 0.4419(2) 0.3643(2) -0.3084(2) 0.0682(5) Uani d . 1 . . C
H10A 0.4946 0.3077 -0.3827 0.102 Uiso calc R 1 . . H
H10B 0.5096 0.4484 -0.3332 0.102 Uiso calc R 1 . . H
H10C 0.3435 0.3919 -0.3113 0.102 Uiso calc R 1 . . H
C11 0.13932(17) 0.70613(15) 0.22284(17) 0.0424(3) Uani d . 1 . . C
C12 0.1726(2) 0.83908(18) 0.2595(2) 0.0587(5) Uani d . 1 . . C
H12A 0.0736 0.8737 0.3226 0.088 Uiso calc R 1 . . H
H12B 0.2292 0.9103 0.1650 0.088 Uiso calc R 1 . . H
H12C 0.2363 0.8194 0.3148 0.088 Uiso calc R 1 . . H
C13 0.03618(16) 0.52730(16) 0.18267(18) 0.0389(3) Uani d . 1 . . C
C14 -0.07001(16) 0.39431(16) 0.28674(17) 0.0417(4) Uani d . 1 . . C
C15 -0.1422(3) 0.16131(19) 0.2825(2) 0.0680(5) Uani d . 1 . . C
H15A -0.2526 0.1787 0.3424 0.082 Uiso calc R 1 . . H
H15B -0.1047 0.1029 0.3523 0.082 Uiso calc R 1 . . H
C16 -0.1289(4) 0.0874(2) 0.1617(3) 0.0964(8) Uani d . 1 . . C
H16A -0.1871 -0.0048 0.2102 0.145 Uiso calc R 1 . . H
H16B -0.0186 0.0756 0.0994 0.145 Uiso calc R 1 . . H
H16C -0.1725 0.1434 0.0972 0.145 Uiso calc R 1 . . H
H13 0.0199(17) 0.5521(15) 0.0914(18) 0.039(4) Uiso d . 1 . . H
H7 0.456(2) 0.1060(19) 0.108(2) 0.057(5) Uiso d . 1 . . H
H4 0.185(2) 0.4065(19) 0.441(2) 0.057(5) Uiso d . 1 . . H
H6 0.412(2) 0.045(2) 0.366(2) 0.069(5) Uiso d . 1 . . H
H5 0.272(2) 0.191(2) 0.531(2) 0.068(5) Uiso d . 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
O1 0.0631(7) 0.0611(7) 0.0469(7) 0.0170(6) -0.0210(6) -0.0094(6)
O2 0.0908(10) 0.0602(8) 0.0860(10) 0.0197(7) -0.0394(8) -0.0439(7)
O3 0.0363(5) 0.0398(6) 0.0593(7) 0.0040(4) -0.0190(5) -0.0207(5)
O4 0.0550(7) 0.0647(8) 0.0475(7) -0.0024(6) -0.0101(6) -0.0152(6)
O5 0.0484(6) 0.0449(6) 0.0565(7) 0.0010(5) -0.0211(5) -0.0183(5)
N1 0.0358(6) 0.0434(7) 0.0435(7) 0.0071(5) -0.0146(5) -0.0183(5)
N2 0.0396(7) 0.0426(7) 0.0530(8) 0.0098(5) -0.0180(6) -0.0188(6)
C1 0.0321(7) 0.0443(8) 0.0442(8) 0.0050(6) -0.0156(6) -0.0131(7)
C2 0.0323(7) 0.0377(7) 0.0444(8) 0.0040(6) -0.0150(6) -0.0161(6)
C3 0.0303(7) 0.0399(8) 0.0437(8) 0.0018(6) -0.0158(6) -0.0130(6)
C4 0.0456(8) 0.0552(10) 0.0481(9) 0.0039(7) -0.0215(7) -0.0162(8)
C5 0.0611(10) 0.0609(11) 0.0528(11) -0.0007(8) -0.0302(9) -0.0036(8)
C6 0.0592(10) 0.0450(9) 0.0718(12) 0.0044(8) -0.0341(9) 0.0010(9)
C7 0.0488(9) 0.0385(8) 0.0658(11) 0.0082(7) -0.0244(8) -0.0157(8)
C8 0.0323(7) 0.0383(7) 0.0462(8) 0.0010(6) -0.0155(6) -0.0127(6)
C9 0.0392(8) 0.0622(11) 0.0586(10) 0.0101(7) -0.0201(7) -0.0340(8)
C10 0.0656(11) 0.0940(15) 0.0544(11) 0.0210(10) -0.0256(9) -0.0397(10)
C11 0.0437(8) 0.0378(8) 0.0468(8) 0.0084(6) -0.0193(7) -0.0144(6)
C12 0.0640(11) 0.0431(9) 0.0750(12) 0.0091(8) -0.0310(9) -0.0255(8)
C13 0.0337(7) 0.0437(8) 0.0429(8) 0.0079(6) -0.0178(6) -0.0165(6)
C14 0.0330(7) 0.0488(9) 0.0476(9) 0.0083(6) -0.0191(7) -0.0175(7)
C15 0.0826(13) 0.0459(10) 0.0746(13) -0.0091(9) -0.0361(11) -0.0081(9)
C16 0.155(2) 0.0543(12) 0.1016(18) -0.0128(13) -0.0756(18) -0.0167(12)
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
O1 C1 . 1.2004(18) ?
O2 C9 . 1.205(2) ?
O3 C11 . 1.3800(17) yes
O3 C2 . 1.4411(16) yes
O4 C14 . 1.1902(18) ?
O5 C14 . 1.3333(17) ?
O5 C15 . 1.450(2) ?
N1 C1 . 1.3977(19) ?
N1 C9 . 1.4198(19) ?
N1 C8 . 1.435(2) ?
N2 C11 . 1.2617(19) yes
N2 C13 . 1.4543(18) yes
C1 C2 . 1.532(2) yes
C2 C3 . 1.492(2) yes
C2 C13 . 1.5758(19) yes
C3 C4 . 1.378(2) ?
C3 C8 . 1.3867(19) ?
C4 C5 . 1.386(2) ?
C4 H4 . 0.953(18) ?
C5 C6 . 1.379(3) ?
C5 H5 . 0.94(2) ?
C6 C7 . 1.385(3) ?
C6 H6 . 0.96(2) ?
C7 C8 . 1.379(2) ?
C7 H7 . 0.929(18) ?
C9 C10 . 1.481(3) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.481(2) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.506(2) ?
C13 H13 . 0.955(16) ?
C15 C16 . 1.478(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?