#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100780.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_2100780
loop_
_publ_author_name
'Nigović, B.'
'Kojić-Prodić, B.'
'Puntarec, V.'
'Schagen, J. D.'
_publ_section_title
;
 Structures of three biologically active conjugates of ω-amino acids
 and plant growth hormone (auxin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              297
_journal_page_last               302
_journal_paper_doi               10.1107/S0108768191014155
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.114(2)
_cell_length_b                   23.933(4)
_cell_length_c                   11.034(4)
_cell_volume                     2406.8(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1040
_cod_data_source_file            li0111.cif
_cod_data_source_block           li0111a
_cod_original_cell_volume        2406.8(9)
_cod_database_code               2100780
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .6884(2) .63070(10) .01730(10) .0227(5)
C2 .6988(2) .58480(10) .0912(2) .0210(6)
C3 .7918(2) .59550(10) .1858(2) .0192(5)
C31 .8433(2) .65200(10) .1694(2) .0197(6)
C4 .9409(2) .68630(10) .2343(2) .0224(6)
C5 .9691(2) .73930(10) .1901(2) .0280(6)
C6 .9027(2) .75850(10) .0831(2) .0295(6)
C7 .8061(2) .72590(10) .0179(2) .0264(6)
C71 .7775(2) .67250(10) .0625(2) .0206(6)
C8 .8364(2) .55660(10) .2849(2) .0210(6)
C9 .7970(2) .57300(10) .4128(2) .0191(5)
O9 .8591(2) .54990(10) .49970(10) .0253(4)
N22 .6912(2) .61070(10) .42810(10) .0219(5)
C22 .5335(2) .58010(10) .5960(2) .0220(6)
C23 .6338(2) .62560(10) .5474(2) .0234(6)
C21 .4928(2) .58910(10) .7257(2) .0203(5)
O211 .3972(2) .55190(10) .76690(10) .0289(5)
O212 .5432(2) .62620(10) .78830(10) .0283(4)
H1 .639(3) .6313(11) -.058(3) .063(8)
H2 .647(2) .5510(8) .0688(19) .031(6)
H4 .986(2) .6715(8) .3075(19) .024(5)
H5 1.0348(2) .7628(9) .236(2) .033(6)
H6 .925(2) .7951(9) .056(2) .036(6)
H7 .761(2) .7394(8) -.0577(19) .030(6)
H81 .794(2) .5184(8) .2714(17) .024(5)
H82 .944(3) .5509(8) .2847(18) .026(5)
H22 .656(3) .6255(9) .364(2) .031(6)
H221 .586(2) .5435(8) .5922(16) .025(5)
H222 .442(3) .5773(8) .550(2) .032(6)
H231 .717(2) .6319(8) .6029(18) .028(6)
H232 .579(2) .6612(8) .5383(18) .026(5)
H211 .386(3) .5566(10) .847(3) .47(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.371(3)
N1 C71 1.382(3)
C2 C3 1.369(3)
C3 C31 1.443(3)
C3 C8 1.492(3)
C31 C4 1.406(3)
C31 C71 1.411(3)
C4 C5 1.383(3)
C5 C6 1.404(3)
C6 C7 1.379(3)
C7 C71 1.394(3)
C8 C9 1.508(3)
C9 O9 1.243(3)
C9 N22 1.331(3)
N22 C23 1.461(3)
C21 C22 1.494(3)
C21 O211 1.326(3)
C21 O212 1.215(3)
C22 C23 1.520(3)
