#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100781.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_2100781
loop_
_publ_author_name
'Nigovi\'c, B.'
'Koji\'c-Prodi\'c, B.'
'Puntarec, V.'
'Schagen, J. D.'
_publ_section_title
;
 Structures of three biologically active conjugates of \/omega-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_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H16 N2 O3'
_chemical_formula_weight         260.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_formula_units_Z            4
_cell_length_a                   5.0720(10)
_cell_length_b                   10.307(3)
_cell_length_c                   24.856(4)
_cell_volume                     1299.3(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             552
_[local]_cod_data_source_file    li0111.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .7703(5) 1.3817(3) .89890(10) .0539(9)
C2 .8799(7) 1.2786(3) .92470(10) .0500(9)
C3 1.0755(5) 1.2256(3) .89470(10) .0401(7)
C31 1.0906(5) 1.3013(2) .84640(10) .0384(7)
C4 1.2529(6) 1.2994(3) .80120(10) .0483(9)
C5 1.2178(7) 1.3917(3) .76200(10) .0573(10)
C6 1.0204(7) 1.4853(3) .76600(10) .0557(10)
C7 .8559(7) 1.4902(3) .80990(10) .0523(10)
C71 .8939(6) 1.3980(2) .85040(10) .0431(9)
C8 1.2359(6) 1.1078(3) .90750(10) .0427(10)
C9 1.1265(5) .9851(2) .88260(10) .0342(7)
O9 .8867(4) .9594(2) .88450(10) .0414(6)
N22 1.3014(5) .9050(2) .86090(10) .0374(7)
C22 1.1684(6) .6795(3) .93510(10) .0410(8)
C23 1.3245(6) .6724(3) .88360(10) .0399(8)
C24 1.2403(6) .7742(3) .84290(10) .0410(8)
C21 1.2714(5) .5947(3) .97930(10) .0410(8)
O211 1.1444(4) .6105(2) 1.02480(10) .0554(7)
O212 1.4575(6) .5225(2) .97530(10) .0725(9)
H1 .637(10) 1.439(4) .9174(16) .079(13)
H2 .823(7) 1.251(3) .9586(12) .045(8)
H4 1.391(7) 1.236(3) .7998(11) .043(8)
H5 1.333(10) 1.386(4) .7319(17) .095(14)
H6 .983(8) 1.547(4) .7348(15) .071(10)
H7 .727(9) 1.558(4) .8127(14) .077(12)
H81 1.432(7) 1.117(3) .8954(12) .047(8)
H82 1.224(6) 1.093(3) .9473(13) .046(8)
H22 1.495(9) .927(4) .8646(14) .064(11)
H221 1.174(7) .762(4) .9490(12) .051(8)
H222 .977(7) .652(3) .9301(14) .060(9)
H231 1.514(6) .685(3) .8921(10) .03(7)
H232 1.312(7) .586(3) .8656(11) .050(8)
H241 1.333(7) .758(3) .8076(11) .038(7)
H242 1.048(6) .768(3) .8360(11) .036(7)
H211 1.216(9) .559(4) 1.0529(17) .094(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.360(4)
N1 C71 1.369(4)
C2 C3 1.356(4)
C3 C31 1.434(4)
C3 C8 1.496(4)
C31 C4 1.393(4)
C31 C71 1.414(4)
C4 C5 1.373(4)
C5 C6 1.394(5)
C6 C7 1.375(4)
C7 C71 1.398(4)
C8 C9 1.513(4)
C9 O9 1.246(3)
C9 N22 1.326(3)
N22 C24 1.454(4)
C21 C22 1.498(4)
C21 O211 1.312(4)
C21 O212 1.206(4)
C22 C23 1.507(4)
C23 C24 1.519(4)