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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100879.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100879
loop_
_publ_author_name
'Krause, J. A.'
'Baures, P. W.'
'Eggleston, D. S.'
_publ_section_title
;
 Molecular structures of <small>L</small>-Leu-<small>L</small>-Tyr,
 Gly-<small>D</small>,<small>L</small>-Met.p-toluenesulfonate
 and <small>L</small>-His-<small>L</small>-Leu
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              123
_journal_page_last               130
_journal_paper_doi               10.1107/S0108768192006207
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H22 N2 O4'
_chemical_formula_weight         294.35
_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                   5.6440(10)
_cell_length_b                   12.094(3)
_cell_length_c                   22.548(4)
_cell_volume                     1539.1(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.7228
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             632
_cod_data_source_file            cd0063.cif
_cod_data_source_block           cd0063a
_cod_original_cell_volume        1539.0(5)
_cod_database_code               2100879
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O' .4466(4) .6222(2) .21906(8)
O" .7982(4) .55560(10) .19439(8)
O1 .3403(4) .25270(10) .16836(8)
O2H .2524(4) .2794(2) -.11563(7)
N1 -.0408(5) .1877(2) .22787(8)
N2 .2418(5) .4357(2) .16975(9)
C1' .2131(5) .3294(2) .18500(10)
C1A .0140(5) .3083(2) .22910(10)
C1B .0974(6) .3404(2) .29180(10)
C1G -.0881(7) .3258(2) .34030(10)
C2' .5767(6) .5586(2) .19080(10)
C2A .4599(6) .4806(2) .14520(10)
C2B .4136(6) .5459(2) .08750(10)
C2G .3608(6) .4729(2) .03470(10)
C2Z .2795(6) .3434(2) -.06550(10)
C1D1 .0288(8) .3320(3) .40090(10)
C1D2 -.2844(8) .4110(3) .3350(2)
C2D1 .1483(6) .4800(2) .00440(10)
C2D2 .5301(6) .3990(2) .01460(10)
C2E1 .1070(6) .4155(2) -.04630(10)
C2E2 .4920(6) .3340(2) -.03560(10)
H1 .095(6) .144(3) .2520(10)
H2 -.187(6) .170(3) .2450(10)
H3 -.053(7) .164(3) .1890(10)
H4 -.136(6) .350(3) .2140(10)
H5 .123(6) .485(3) .1790(10)
H6 .572(7) .415(3) .1360(10)
H7 .243(7) .298(3) .3020(10)
H8 .152(6) .424(3) .2920(10)
H9 -.159(7) .255(3) .3340(10)
H10 -.206(9) .495(4) .348(2)
H11 -.404(9) .387(3) .364(2)
H12 -.363(7) .411(3) .291(2)
H13 -.087(8) .327(3) .430(2)
H14 .089(9) .411(3) .407(2)
H15 .163(8) .277(3) .409(2)
H16 .280(7) .599(3) .0940(10)
H17 .560(7) .590(3) .0830(10)
H18 .008(7) .525(3) .0180(10)
H19 -.044(7) .420(3) -.0680(10)
H20 .074(7) .272(3) -.1320(10)
H21 .619(6) .287(3) -.0480(10)
H22 .670(7) .394(3) .0360(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O' C2' 1.239(3)
O" C2' 1.254(3)
O1 C1' 1.231(2)
O2H C2Z 1.378(2)
N1 C1A 1.490(2)
N2 C1' 1.341(2)
N2 C2A 1.455(3)
C1' C1A 1.522(3)
C1A C1B 1.538(3)
C1B C1G 1.526(3)
C1G C1D1 1.518(3)
C1G C1D2 1.518(4)
C2' C2A 1.543(3)
C2A C2B 1.545(3)
C2B C2G 1.510(3)
C2G C2D1 1.383(3)
C2G C2D2 1.386(3)
C2Z C2E1 1.377(3)
C2Z C2E2 1.381(3)
C2D1 C2E1 1.404(3)
C2D2 C2E2 1.393(3)
