#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006092.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_2006092
loop_
_publ_author_name
'Bu\~nuel, Elena'
'Cativiela, Carlos'
'D\'iaz-de-Villegas, Mar\'ia D.'
'G\'alvez, Jos\'e A.'
_publ_section_title
;
A Conformationally Restricted Aspartic Acid Analogue with a Norbornane
Skeleton
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              626
_journal_page_last               628
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C17 H19 N O5'
_chemical_formula_weight         317.34
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.160(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   21.329(5)
_cell_length_b                   9.268(5)
_cell_length_c                   8.262(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1568.7(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.344
_refine_ls_R_factor_obs          .0688
_refine_ls_wR_factor_obs         .1894
_[local]_cod_cif_authors_sg_H-M  'C 2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2006092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 .018(2) .025(3) .033(3) -.001(2) .010(2) -.004(3)
O1 .045(3) .036(3) .035(3) .005(3) .006(2) .015(3)
O2 .043(3) .023(3) .042(3) -.004(3) .005(2) .001(2)
O3 .037(3) .039(3) .060(3) -.009(3) .025(3) -.024(3)
O4 .133(6) .058(4) .034(3) -.034(5) .044(3) -.010(3)
O5 .065(4) .043(3) .038(3) -.022(3) .017(3) .007(3)
C1 .035(3) .031(4) .020(3) .004(3) .014(3) .002(3)
C2 .025(3) .026(4) .015(3) .002(3) .006(2) .007(3)
C3 .036(3) .025(4) .019(3) .005(3) .005(2) .007(3)
C4 .022(3) .039(4) .036(4) .004(3) .007(3) .010(3)
C5 .034(4) .059(6) .062(5) .006(4) .018(4) .011(5)
C6 .039(4) .043(5) .039(4) .000(4) .017(3) .006(4)
C7 .037(4) .028(4) .050(4) .006(3) .024(3) .001(3)
C8 .032(3) .027(4) .031(3) .000(3) .012(3) .002(3)
C9 .071(6) .032(5) .070(6) -.005(5) .009(5) -.004(5)
C10 .026(3) .029(4) .029(3) -.002(3) .011(3) .000(3)
C11 .031(4) .038(5) .036(4) -.001(3) .017(3) -.006(3)
C12 .031(4) .040(5) .043(4) .002(4) .004(3) -.002(4)
C13 .034(4) .052(6) .091(7) .013(4) .026(5) .003(5)
C14 .024(4) .058(6) .085(7) -.015(4) .021(4) -.008(5)
C15 .052(5) .039(5) .064(5) -.011(4) .034(4) -.013(4)
C16 .028(4) .036(4) .047(4) .000(3) .014(3) -.007(4)
C17 .033(3) .039(4) .019(3) .001(3) .006(3) .004(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N .7419(2) .1014(6) .3199(6) .0249(12) Uani d . 1 . N
H .7589(2) .1796(6) .3945(6) .046(5) Uiso d R 1 . H
O1 .7124(2) -.1611(6) .4544(6) .0395(13) Uani d . 1 . O
O2 .6353(2) -.1857(5) .2090(6) .0377(13) Uani d . 1 . O
O3 .7606(2) -.0763(6) .1585(7) .0429(15) Uani d . 1 . O
O4 .6486(4) .1314(8) -.1398(7) .071(2) Uani d . 1 . O
O5 .6873(3) .2980(6) .0523(6) .0479(15) Uani d . 1 . O
H0 .7045(3) .3401(6) -.0266(6) .046(5) Uiso d R 1 . H
C1 .6464(3) .1301(8) .4295(7) .0276(15) Uani d . 1 . C
H1 .6706(3) .1277(8) .5565(7) .046(5) Uiso d R 1 . H
C2 .6740(3) .0553(7) .2981(7) .0219(14) Uani d . 1 . C
C3 .6262(3) .1096(7) .1257(7) .0273(15) Uani d . 1 . C
H3 .5943(3) .0258(7) .0628(7) .046(5) Uiso d R 1 . H
C4 .5814(3) .2167(9) .1881(9) .032(2) Uani d . 1 . C
H4 .5565(3) .2934(9) .0919(9) .046(5) Uiso d R 1 . H
C5 .5335(4) .1270(11) .2566(10) .051(2) Uani d . 1 . C
H5A .4958(4) .1794(11) .2655(10) .046(5) Uiso d R 1 . H
H5B .5125(4) .0405(11) .1907(10) .046(5) Uiso d R 1 . H
C6 .5793(3) .0663(9) .4254(9) .039(2) Uani d . 1 . C
H6A .5759(3) -.0408(9) .4133(9) .046(5) Uiso d R 1 . H
H6B .5622(3) .1090(9) .5068(9) .046(5) Uiso d R 1 . H
C7 .6277(4) .2785(8) .3488(10) .036(2) Uani d . 1 . C
H7A .6070(4) .3299(8) .4309(10) .046(5) Uiso d R 1 . H
H7B .6642(4) .3227(8) .3376(10) .046(5) Uiso d R 1 . H
C8 .6770(3) -.1095(8) .3259(9) .029(2) Uani d . 1 . C
C9 .6418(5) -.3395(10) .2227(12) .060(2) Uani d . 1 . C
H9A .6094(5) -.3841(10) .1322(12) .046(5) Uiso calc R 1 . H
H9B .6360(5) -.3703(10) .3285(12) .046(5) Uiso calc R 1 . H
H9C .6845(5) -.3670(10) .2165(12) .046(5) Uiso calc R 1 . H
C10 .7800(3) .0332(8) .2411(8) .027(2) Uani d . 1 . C
C11 .8463(3) .0966(9) .2555(9) .034(2) Uani d . 1 . C
C12 .8978(3) .0021(9) .2657(9) .039(2) Uani d . 1 . C
H12 .8916(3) -.0988(9) .2682(9) .046(5) Uiso d R 1 . H
C13 .9589(4) .0584(11) .2675(13) .057(3) Uani d . 1 . C
H13 .9897(4) -.0041(11) .2768(13) .046(5) Uiso d R 1 . H
C14 .9676(4) .2041(11) .2596(13) .054(3) Uani d . 1 . C
H14 1.0047(4) .2396(11) .2350(13) .046(5) Uiso d R 1 . H
C15 .9164(4) .2970(10) .2457(11) .048(2) Uani d . 1 . C
H15 .9215(4) .4136(10) .2545(11) .046(5) Uiso d R 1 . H
C16 .8549(4) .2457(9) .2431(9) .036(2) Uani d . 1 . C
H16 .8125(4) .3198(9) .2454(9) .046(5) Uiso d R 1 . H
C17 .6562(3) .1742(8) .0008(8) .031(2) Uani d . 1 . C
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
N C10 . 1.334(8) ?
N C2 . 1.473(7) ?
N H . .95 ?
O1 C8 . 1.216(8) ?
O2 C8 . 1.322(9) ?
O2 C9 . 1.433(11) ?
O3 C10 . 1.228(8) ?
O4 C17 . 1.196(8) ?
O5 C17 . 1.334(9) ?
O5 H0 . .92 ?
C1 C7 . 1.532(10) ?
C1 C2 . 1.537(8) ?
C1 C6 . 1.540(9) ?
C1 H1 . 1.03 ?
C2 C8 . 1.543(10) ?
C2 C3 . 1.586(8) ?
C3 C17 . 1.483(9) ?
C3 C4 . 1.562(9) ?
C3 H3 . 1.07 ?
C4 C7 . 1.529(10) ?
C4 C5 . 1.542(11) ?
C4 H4 . 1.09 ?
C5 C6 . 1.568(11) ?
C5 H5A . .96 ?
C5 H5B . 1.00 ?
C6 H6A . 1.00 ?
C6 H6B . .94 ?
C7 H7A . 1.02 ?
C7 H7B . .91 ?
C9 H9A . .96 ?
C9 H9B . .96 ?
C9 H9C . .96 ?
C10 C11 . 1.505(9) ?
C11 C12 . 1.388(10) ?
C11 C16 . 1.402(12) ?
C12 C13 . 1.399(11) ?
C12 H12 . .95 ?
C13 C14 . 1.367(14) ?
C13 H13 . .86 ?
C14 C15 . 1.370(12) ?
C14 H14 . .93 ?
C15 C16 . 1.388(10) ?
C15 H15 . 1.09 ?
C16 H16 . 1.14 ?