#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202407.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_2202407
loop_
_publ_author_name
'Jones, Peter G.'
_publ_section_title
;
N-Hydroxysuccinimide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1951
_journal_page_last               o1952
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C4 H5 N O3'
_chemical_formula_moiety         'C4 H5 N O3'
_chemical_formula_sum            'C4 H5 N O3'
_chemical_formula_weight         115.09
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4266(8)
_cell_length_b                   7.2419(12)
_cell_length_c                   12.445(2)
_cell_measurement_temperature    133(2)
_cell_volume                     489.09(13)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.563
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202407
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'
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
C1 0.3418(3) 0.45792(19) 0.36706(11) 0.0183(3) Uani d . 1 . . C
C2 0.4766(3) 0.5929(2) 0.29615(11) 0.0210(3) Uani d . 1 . . C
H2A 0.3675 0.6966 0.2755 0.025 Uiso calc R 1 . . H
H2B 0.5367 0.5314 0.2301 0.025 Uiso calc R 1 . . H
C3 0.6938(3) 0.6623(2) 0.36469(12) 0.0222(3) Uani d . 1 . . C
H3A 0.8527 0.6213 0.3337 0.027 Uiso calc R 1 . . H
H3B 0.6934 0.7988 0.3689 0.027 Uiso calc R 1 . . H
C4 0.6549(3) 0.5788(2) 0.47386(13) 0.0210(3) Uani d . 1 . . C
N 0.4578(2) 0.45687(16) 0.46436(10) 0.0189(3) Uani d . 1 . . N
O1 0.1590(2) 0.36643(15) 0.34513(9) 0.0232(3) Uani d . 1 . . O
O2 0.7672(3) 0.60296(19) 0.55634(10) 0.0321(3) Uani d . 1 . . O
O3 0.3621(2) 0.36006(16) 0.54995(9) 0.0237(3) Uani d . 1 . . O
H0 0.494(7) 0.282(4) 0.575(2) 0.063(8) 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
C1 0.0211(6) 0.0130(6) 0.0208(6) 0.0023(5) 0.0012(5) -0.0006(5)
C2 0.0271(7) 0.0155(6) 0.0203(6) -0.0023(6) 0.0009(6) 0.0007(5)
C3 0.0209(6) 0.0181(6) 0.0277(7) -0.0007(6) 0.0006(6) 0.0036(5)
C4 0.0208(6) 0.0147(6) 0.0274(7) 0.0000(6) -0.0018(6) 0.0018(5)
N 0.0209(6) 0.0149(5) 0.0208(6) -0.0008(5) -0.0006(5) 0.0037(4)
O1 0.0240(5) 0.0220(5) 0.0236(5) -0.0038(5) -0.0010(5) 0.0013(4)
O2 0.0356(7) 0.0299(7) 0.0307(6) -0.0073(5) -0.0109(6) 0.0037(5)
O3 0.0254(6) 0.0231(6) 0.0227(5) 0.0005(5) 0.0017(5) 0.0081(4)
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
C1 O1 . 1.224(2) y
C1 N . 1.365(2) y
C1 C2 . 1.507(2) y
C2 C3 . 1.539(2) y
C3 C4 . 1.502(2) y
C4 O2 . 1.207(2) y
C4 N . 1.392(2) y
N O3 . 1.3769(16) y
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
O3 H0 . 0.97(3) ?