#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200631.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_2200631
loop_
_publ_author_name
'Gallagher, John F.'
'Murphy, Carol'
_publ_section_title
;
Intermolecular hydrogen bonding in
(2S)-2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)propanoic acid
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1227
_journal_page_last               o1229
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C11 H11 N O3 '
_chemical_formula_structural     'C11 H11 N O3 '
_chemical_formula_sum            'C11 H11 N O3'
_chemical_formula_weight         205.21
_chemical_melting_point          485
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1787(5)
_cell_length_b                   9.9128(18)
_cell_length_c                   18.918(5)
_cell_measurement_temperature    294.0(10)
_cell_volume                     971.2(3)
_diffrn_ambient_temperature      294.0(10)
_exptl_crystal_density_diffrn    1.403
_[local]_cod_chemical_formula_sum_orig 'C11 H11 N O3 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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
O1 .2219(4) .3422(2) .70076(9) .0436(5) Uani d . 1 . . O
O2 .1185(4) .3225(2) .81453(9) .0448(6) Uani d . 1 . . O
O3 .1743(4) .00701(19) .79755(9) .0431(5) Uani d . 1 . . O
N1 .5015(4) .1415(2) .83717(10) .0322(5) Uani d . 1 . . N
C1 .2613(6) .2997(3) .76625(14) .0319(6) Uani d . 1 . . C
C2 .5186(5) .2258(3) .77452(12) .0336(6) Uani d . 1 . . C
C3 .3211(5) .0455(2) .84486(13) .0322(6) Uani d . 1 . . C
C4 .3303(5) .0001(2) .91926(13) .0330(6) Uani d . 1 . . C
C5 .1849(6) -.0953(3) .95365(15) .0466(8) Uani d . 1 . . C
C6 .2280(7) -.1147(3) 1.02500(16) .0554(9) Uani d . 1 . . C
C7 .4113(7) -.0391(3) 1.05950(15) .0572(9) Uani d . 1 . . C
C8 .5580(6) .0569(3) 1.02528(15) .0508(9) Uani d . 1 . . C
C9 .5160(5) .0761(3) .95383(13) .0367(6) Uani d . 1 . . C
C10 .6353(5) .1726(3) .90280(13) .0405(7) Uani d . 1 . . C
C11 .6091(6) .1497(3) .70982(14) .0442(8) Uani d . 1 . . C
H1 .0983 .3938 .7001 .065 Uiso calc R 1 . . H
H2 .6494 .2948 .7844 .040 Uiso calc R 1 . . H
H5 .0610 -.1454 .9296 .056 Uiso calc R 1 . . H
H6 .1330 -.1789 1.0497 .067 Uiso calc R 1 . . H
H7 .4373 -.0532 1.1076 .069 Uiso calc R 1 . . H
H8 .6812 .1072 1.0495 .061 Uiso calc R 1 . . H
H10A .6056 .2653 .9170 .049 Uiso calc R 1 . . H
H10B .8195 .1572 .8984 .049 Uiso calc R 1 . . H
H11A .7728 .1082 .7195 .066 Uiso calc R 1 . . H
H11B .6269 .2112 .6709 .066 Uiso calc R 1 . . H
H11C .4850 .0814 .6980 .066 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 .0367(11) .0525(12) .0415(11) .0129(11) -.0004(9) .0086(9)
O2 .0356(12) .0555(14) .0432(11) .0109(10) .0066(9) .0017(10)
O3 .0423(12) .0474(11) .0398(10) -.0156(12) -.0101(10) .0011(9)
N1 .0268(11) .0351(11) .0346(12) -.0030(11) -.0047(11) .0020(9)
C1 .0296(14) .0298(14) .0361(14) -.0031(12) -.0020(13) .0015(11)
C2 .0254(14) .0331(13) .0421(15) -.0032(14) -.0012(14) .0010(12)
C3 .0313(15) .0297(14) .0355(13) .0004(12) -.0016(13) .0001(11)
C4 .0310(15) .0323(14) .0358(13) .0052(14) .0016(12) .0000(12)
C5 .0481(19) .0442(16) .0475(17) -.0025(15) .0007(16) .0029(14)
C6 .058(2) .062(2) .0467(17) .0016(19) .0083(18) .0145(15)
C7 .060(2) .076(2) .0359(16) .014(2) .0000(16) .0101(15)
C8 .0430(19) .069(2) .0406(16) -.0017(17) -.0064(15) -.0016(15)
C9 .0297(14) .0457(15) .0346(13) .0050(14) -.0017(13) -.0025(12)
C10 .0297(15) .0476(16) .0440(15) -.0024(15) -.0065(13) -.0056(13)
C11 .0408(18) .0467(16) .0452(16) .0089(16) .0058(14) .0015(14)
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 . 1.324(3) yes
O2 C1 . 1.197(3) yes
O3 C3 . 1.235(3) yes
N1 C2 . 1.453(3) yes
N1 C3 . 1.342(3) yes
N1 C10 . 1.455(3) yes
C1 C2 . 1.528(4) yes
C2 C11 . 1.512(4) yes
C3 C4 . 1.479(4) yes
C4 C5 . 1.373(4) no
C4 C9 . 1.385(4) yes
C5 C6 . 1.382(4) no
C6 C7 . 1.374(5) no
C7 C8 . 1.380(4) no
C8 C9 . 1.382(4) no
C9 C10 . 1.493(4) yes
O1 H1 . .82 no
C2 H2 . .98 no
C5 H5 . .93 no
C6 H6 . .93 no
C7 H7 . .93 no
C8 H8 . .93 no
C10 H10A . .97 no
C10 H10B . .97 no
C11 H11A . .96 no
C11 H11B . .96 no
C11 H11C . .96 no