#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200933.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_2200933
loop_
_publ_author_name
'Anwar Usman'
'Ibrahim Abdul Razak'
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Yan Zhang'
'Jian-Hua Xu'
_publ_section_title
;
1-Acetyl-2-oxo-4'-methyl-2a'-phenylspiro[3H-indole-
3,2'(2a'H,5a'H)oxeto[3,2-d]oxazole]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o145
_journal_page_last               o147
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H16 N2 O4'
_chemical_formula_moiety         'C20 H16 N2 O4'
_chemical_formula_sum            'C20 H16 N2 O4'
_chemical_formula_weight         348.35
_chemical_melting_point          424K
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.3230(10)
_cell_angle_beta                 73.2870(10)
_cell_angle_gamma                84.7610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2852(2)
_cell_length_b                   9.5994(4)
_cell_length_c                   10.6206(5)
_cell_measurement_temperature    183(2)
_cell_volume                     836.36(6)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.383
_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               2200933
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 .73162(18) .46115(18) .17428(18) .0269(5) Uani d . 1 . . O
O2 .4581(3) .8073(2) .2535(3) .0659(8) Uani d . 1 . . O
O3 .59034(17) .17230(17) .38008(17) .0226(4) Uani d . 1 . . O
O4 .68861(17) .09000(18) .18859(17) .0242(5) Uani d . 1 . . O
N1 .5148(2) .5662(2) .2788(2) .0246(5) Uani d . 1 . . N
N2 .5650(2) .2937(2) .0733(2) .0193(5) Uani d . 1 . . N
C1 .3804(3) .4986(3) .3896(3) .0260(6) Uani d . 1 . . C
C2 .2673(3) .5662(3) .4634(3) .0373(7) Uani d . 1 . . C
H2 .2694 .6694 .4430 .045 Uiso calc R 1 . . H
C3 .1508(3) .4725(4) .5693(3) .0448(8) Uani d . 1 . . C
H3 .0729 .5147 .6197 .054 Uiso calc R 1 . . H
C4 .1478(3) .3191(4) .6014(3) .0412(8) Uani d . 1 . . C
H4 .0688 .2596 .6733 .049 Uiso calc R 1 . . H
C5 .2614(3) .2524(3) .5277(3) .0298(6) Uani d . 1 . . C
H5 .2598 .1490 .5490 .036 Uiso calc R 1 . . H
C6 .3779(3) .3446(3) .4210(2) .0221(6) Uani d . 1 . . C
C7 .5068(2) .3057(2) .3206(2) .0178(5) Uani d . 1 . . C
C8 .6032(2) .4503(3) .2458(2) .0195(5) Uani d . 1 . . C
C9 .5495(3) .7224(3) .2165(3) .0353(7) Uani d . 1 . . C
C10 .6952(4) .7772(3) .1085(3) .0434(8) Uani d . 1 . . C
H10A .7758 .7253 .1465 .065 Uiso calc R 1 . . H
H10B .7067 .8837 .0833 .065 Uiso calc R 1 . . H
H10C .6976 .7579 .0257 .065 Uiso calc R 1 . . H
C11 .4711(2) .2319(2) .2206(2) .0169(5) Uani d . 1 . . C
C12 .5591(2) .0973(3) .2963(2) .0203(5) Uani d . 1 . . C
H12 .5007 .0025 .3511 .024 Uiso calc R 1 . . H
C13 .6799(2) .2101(3) .0673(3) .0219(6) Uani d . 1 . . C
C14 .8079(3) .2259(3) -.0594(3) .0360(7) Uani d . 1 . . C
H14A .8187 .1334 -.0757 .054 Uiso calc R 1 . . H
H14B .8986 .2479 -.0437 .054 Uiso calc R 1 . . H
H14C .7894 .3067 -.1407 .054 Uiso calc R 1 . . H
C15 .3073(2) .2197(2) .2306(2) .0182(5) Uani d . 1 . . C
C16 .2345(3) .3512(3) .1696(2) .0226(6) Uani d . 1 . . C
H16 .2876 .4428 .1218 .027 Uiso calc R 1 . . H
C17 .0826(3) .3456(3) .1801(3) .0297(6) Uani d . 1 . . C
H17 .0340 .4335 .1389 .036 Uiso calc R 1 . . H
C18 .0033(3) .2098(3) .2516(3) .0377(7) Uani d . 1 . . C
H18 -.0990 .2063 .2599 .045 Uiso calc R 1 . . H
C19 .0760(3) .0794(3) .3105(3) .0416(8) Uani d . 1 . . C
H19 .0230 -.0123 .3568 .050 Uiso calc R 1 . . H
C20 .2277(3) .0836(3) .3011(3) .0300(6) Uani d . 1 . . C
H20 .2758 -.0046 .3421 .036 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
O1 .0166(9) .0277(10) .0353(10) -.0007(7) -.0047(7) -.0122(8)
O2 .0579(15) .0337(13) .111(2) .0080(10) -.0115(15) -.0426(14)
O3 .0201(9) .0217(9) .0265(9) .0072(6) -.0113(7) -.0074(7)
O4 .0169(9) .0225(9) .0309(9) .0059(6) -.0039(7) -.0106(8)
N1 .0237(11) .0241(11) .0332(12) .0061(8) -.0101(9) -.0179(10)
N2 .0161(10) .0198(10) .0209(10) -.0001(7) -.0015(8) -.0089(8)
C1 .0218(13) .0373(15) .0290(13) .0074(10) -.0125(10) -.0205(12)
C2 .0298(15) .0510(18) .0466(16) .0159(12) -.0156(13) -.0345(15)
C3 .0271(16) .076(2) .0423(17) .0197(14) -.0077(13) -.0396(17)
C4 .0202(14) .073(2) .0304(14) .0022(13) .0007(11) -.0247(15)
C5 .0205(13) .0432(16) .0241(12) .0028(10) -.0057(10) -.0115(12)
C6 .0168(12) .0327(14) .0213(11) .0063(9) -.0086(10) -.0136(11)
C7 .0140(11) .0187(12) .0206(11) .0039(8) -.0062(9) -.0071(10)
C8 .0172(12) .0222(12) .0253(12) .0070(9) -.0112(10) -.0131(10)
C9 .0422(16) .0269(14) .0501(17) .0042(11) -.0192(13) -.0247(13)
C10 .067(2) .0255(15) .0408(16) -.0075(13) -.0101(15) -.0178(13)
C11 .0148(11) .0147(11) .0202(11) .0011(8) -.0029(9) -.0071(9)
C12 .0132(11) .0202(12) .0259(12) .0021(8) -.0024(9) -.0093(10)
C13 .0147(12) .0224(12) .0297(13) .0007(9) -.0034(10) -.0130(11)
C14 .0263(15) .0375(16) .0385(15) -.0001(11) .0053(12) -.0184(13)
C15 .0137(12) .0208(12) .0221(11) .0019(8) -.0056(9) -.0100(10)
C16 .0194(13) .0224(13) .0267(12) .0033(9) -.0076(10) -.0096(10)
C17 .0218(14) .0396(16) .0358(14) .0124(11) -.0149(11) -.0202(13)
C18 .0149(13) .0527(19) .0547(18) .0023(12) -.0114(12) -.0291(15)
C19 .0232(15) .0382(17) .063(2) -.0093(11) -.0061(13) -.0200(15)
C20 .0209(14) .0213(13) .0454(16) .0005(10) -.0094(12) -.0097(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 C8 . 1.204(3) ?
O2 C9 . 1.212(3) ?
O3 C12 . 1.441(3) ?
O3 C7 . 1.455(3) ?
O4 C13 . 1.376(3) yes
O4 C12 . 1.420(3) yes
N1 C9 . 1.410(3) ?
N1 C8 . 1.415(3) ?
N1 C1 . 1.441(3) ?
N2 C13 . 1.277(3) yes
N2 C11 . 1.467(3) yes
C1 C6 . 1.385(3) ?
C1 C2 . 1.390(4) ?
C2 C3 . 1.394(4) ?
C2 H2 . .9300 ?
C3 C4 . 1.379(5) ?
C3 H3 . .9300 ?
C4 C5 . 1.387(4) ?
C4 H4 . .9300 ?
C5 C6 . 1.390(4) ?
C5 H5 . .9300 ?
C6 C7 . 1.483(3) ?
C7 C8 . 1.525(3) ?
C7 C11 . 1.602(3) ?
C9 C10 . 1.482(4) ?
C10 H10A . .9600 ?
C10 H10B . .9600 ?
C10 H10C . .9600 ?
C11 C15 . 1.506(3) ?
C11 C12 . 1.539(3) yes
C12 H12 . .9800 ?
C13 C14 . 1.484(3) ?
C14 H14A . .9600 ?
C14 H14B . .9600 ?
C14 H14C . .9600 ?
C15 C20 . 1.385(3) ?
C15 C16 . 1.391(3) ?
C16 C17 . 1.387(3) ?
C16 H16 . .9300 ?
C17 C18 . 1.382(4) ?
C17 H17 . .9300 ?
C18 C19 . 1.378(4) ?
C18 H18 . .9300 ?
C19 C20 . 1.386(4) ?
C19 H19 . .9300 ?
C20 H20 . .9300 ?