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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/07/2100782.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_2100782
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 \w-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            'C16 H20 N2 O3'
_chemical_formula_weight         288.35
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.07(6)
_cell_angle_beta                 104.36(5)
_cell_angle_gamma                107.02(7)
_cell_formula_units_Z            2
_cell_length_a                   9.058(3)
_cell_length_b                   9.693(5)
_cell_length_c                   9.843(5)
_cell_volume                     762.6(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.674
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             308
_[local]_cod_data_source_file    li0111.cif
_[local]_cod_data_source_block   li0111c
_cod_original_cell_volume        762.6(9)
_cod_database_code               2100782
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .4827(2) .4430(2) .7492(2) .0505(4)
C2 .6261(2) .5045(2) .8650(2) .0479(4)
C3 .6371(2) .4076(2) .9454(2) .0409(4)
C31 .4900(2) .2760(2) .8745(2) .0391(4)
C4 .4285(3) .1375(2) .9021(2) .0496(4)
C5 .2807(3) .0313(2) .8063(3) .0607(5)
C6 .1926(3) .0605(3) .6840(3) .0614(4)
C7 .2475(2) .1958(3) .6558(2) .0552(5)
C71 .3973(2) .3023(2) .7522(2) .0431(5)
C8 .7742(2) .4295(2) 1.0792(2) .0473(5)
C9 .8772(2) .3332(2) 1.0583(2) .0406(4)
O9 .9716(2) .3205(2) 1.1649(2) .0599(4)
N22 .8595(2) .2646(2) .9206(2) .0473(4)
C26 .9387(2) .1592(2) .8768(3) .0531(4)
C25 .8241(2) -.0048(2) .8298(2) .0491(5)
C24 .6717(2) -.0416(2) .7008(2) .0474(5)
C23 .5535(2) -.2051(2) .6519(2) .0492(5)
C22 .4014(3) -.2308(2) .5267(2) .0545(5)
C21 .2811(3) -.3908(2) .4642(2) .0489(4)
O211 .1564(2) -.4065(2) .3511(2) .0684(4)
O212 .2956(2) -.4951(2) .5066(2) .0710(4)
H1 .4503(7) .4909(7) .6738(7) .0634(7)
H2 .6972(7) .6013(7) .8814(7) .0547(7)
H4 .4875(7) .1144(7) .9869(7) .0706(7)
H5 .2316(3) -.0757(2) .8258(3) .0608(7)
H6 .0931(7) -.0177(7) .6168(7) .0760(7)
H7 .1837(7) .2207(7) .5719(7) .0722(7)
H81 .8476(7) .5293(7) 1.1138(7) .0763(7)
H82 .7309(7) .4061(7) 1.1608(7) .0694(7)
H22 .7955(7) .2742(7) .8537(7) .0569(7)
H261 1.0287(7) .1805(7) .9659(7) .0655(7)
H262 .9732(7) .1821(7) .7919(7) .0739(7)
H251 .7892(7) -.0189(7) .9191(7) .0556(7)
H252 .8882(7) -.0731(7) .8086(7) .0797(7)
H241 .6104(7) .0253(7) .7214(7) .0536(7)
H242 .7030(7) -.0267(7) .6130(7) .0706(7)
H231 .6136(2) -.2796(2) .6155(2) .605(7)
H232 .5182(2) -.2295(2) .7438(2) .0601(7)
H221 .3398(3) -.1595(2) .5669(2) .0607(7)
H222 .4398(3) -.1978(2) .4391(2) .0608(7)
H211 .0813(7) -.5182(7) .3109(7) .0953(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.362(2)
N1 C71 1.370(3)
C2 C3 1.358(3)
C3 C31 1.436(2)
C3 C8 1.496(3)
C31 C4 1.406(3)
C31 C71 1.404(3)
C4 C5 1.379(3)
C5 C6 1.401(4)
C6 C7 1.372(4)
C7 C71 1.392(2)
C8 C9 1.519(3)
C9 O9 1.232(3)
C9 N22 1.326(3)
N22 C26 1.464(3)
C21 C22 1.500(2)
C21 O211 1.320(3)
C21 O212 1.200(3)
C22 C23 1.519(3)
C23 C24 1.524(2)
C24 C25 1.516(2)
C25 C26 1.519(2)
_journal_paper_doi 10.1107/S0108768191014155