#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/86/2008638.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_2008638
loop_
_publ_author_name
'Bolte, Michael'
'Benecke, Bernd'
'Egert, Ernst'
_publ_section_title
;
Bis-lactim ethers of cyclic dipeptides, Part 2: benzyl-substituted compounds
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              968
_journal_page_last               973
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C20 H22 N2 O2'
_chemical_formula_weight         322.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8030(10)
_cell_length_b                   10.4860(10)
_cell_length_c                   14.7620(10)
_cell_measurement_temperature    293
_cell_volume                     898.27(19)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.192
_refine_ls_R_factor_obs          .0369
_refine_ls_wR_factor_obs         .1025
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2008638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
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
N1 .0390(6) .0782(8) .0515(6) -.0003(5) .0062(4) -.0072(5)
C2 .0457(7) .0695(9) .0452(7) -.0024(6) .0112(5) -.0044(6)
O21 .0626(6) .0736(7) .0673(6) -.0037(5) .0074(5) .0012(5)
C22 .0777(11) .0836(11) .0815(11) .0157(8) .0069(8) .0067(8)
C3 .0363(7) .0782(10) .0572(7) -.0080(6) .0097(5) -.0053(6)
C1' .0408(7) .0859(10) .0718(9) -.0099(6) -.0019(6) -.0135(7)
C2' .0483(7) .0659(8) .0542(7) -.0024(6) -.0085(5) -.0122(6)
C3' .0683(9) .0702(9) .0577(8) .0073(7) -.0024(7) -.0027(7)
C4' .0735(10) .0974(12) .0649(9) .0219(9) .0079(7) -.0051(9)
C5' .0867(12) .0975(13) .0642(9) .0021(10) .0141(8) .0012(9)
C6' .1154(15) .0733(10) .0663(10) .0029(10) .0020(9) .0069(8)
C7' .0802(11) .0714(10) .0656(9) .0172(8) -.0062(8) -.0104(7)
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
N1 .70768(17) .43315(11) .52445(7) .0562(3) Uani d . 1 . N
C2 .5227(2) .37438(14) .50970(8) .0534(4) Uani d . 1 . C
O21 .51128(16) .24551(10) .51717(7) .0678(3) Uani d . 1 . O
C22 .7186(3) .18204(17) .54567(12) .0809(5) Uani d . 1 . C
H22A .6919 .0918 .5484 .121 Uiso calc R 1 . H
H22B .7629 .2126 .6045 .121 Uiso calc R 1 . H
H22C .8397 .1994 .5031 .121 Uiso calc R 1 . H
C3 .2938(2) .42875(14) .48193(9) .0572(4) Uani d . 1 . C
H3 .1817 .4047 .5285 .069 Uiso calc R 1 . H
C1' .2102(2) .37111(16) .39146(10) .0662(4) Uani d . 1 . C
H1'A .1910 .2798 .3989 .079 Uiso calc R 1 . H
H1'B .0608 .4069 .3766 .079 Uiso calc R 1 . H
C2' .3730(2) .39527(13) .31392(9) .0561(4) Uani d . 1 . C
C3' .5397(3) .30694(15) .29091(10) .0654(4) Uani d . 1 . C
H3' .5486 .2307 .3229 .078 Uiso calc R 1 . H
C4' .6934(3) .32957(17) .22132(11) .0786(5) Uani d . 1 . C
H4' .8039 .2686 .2069 .094 Uiso calc R 1 . H
C5' .6840(3) .44039(18) .17378(11) .0828(5) Uani d . 1 . C
H5' .7873 .4553 .1268 .099 Uiso calc R 1 . H
C6' .5221(4) .52952(17) .19541(12) .0850(5) Uani d . 1 . C
H6' .5163 .6059 .1635 .102 Uiso calc R 1 . H
C7' .3663(3) .50709(15) .26452(11) .0724(4) Uani d . 1 . C
H7' .2554 .5683 .2779 .087 Uiso calc R 1 . H
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
N1 C2 . 1.2566(17) yes
N1 C3 3_666 1.4513(18) yes
C2 O21 . 1.3574(17) yes
C2 C3 . 1.5020(19) yes
O21 C22 . 1.4378(19) yes
C3 N1 3_666 1.4513(18) no
C3 C1' . 1.5437(19) ?
C1' C2' . 1.5061(19) ?
C2' C7' . 1.381(2) ?
C2' C3' . 1.3818(19) ?
C3' C4' . 1.382(2) ?
C4' C5' . 1.359(2) ?
C5' C6' . 1.363(3) ?
C6' C7' . 1.384(2) ?