#------------------------------------------------------------------------------
#$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100747.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_2100747
loop_
_publ_author_name
'Koji\'c-Prodi\'c, B.'
'Nigovi\'c, B.'
'Tomi\'c, S.'
'Ili\'c, N.'
'Magnus, V.'
'Giba, Z.'
'Konjevi\'c, R.'
'Duax, W. L.'
_publ_section_title
;
 Structural studies on 5-(<i>n</i>-alkyl)-substituted derivatives of
 the plant hormone indole-3-acetic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1010
_journal_page_last               1019
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C11 H11 N1 O2'
_chemical_formula_weight         189.21
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_beta                 95.63(4)
_cell_formula_units_Z            4
_cell_length_a                   10.048(8)
_cell_length_b                   5.382(2)
_cell_length_c                   17.525(13)
_cell_volume                     943.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0863
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             400
_[local]_cod_data_source_file    ha0069.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .0942(2) -.2593(5) .74630(10) .0641(8)
C2 .1006(3) -.1268(5) .81300(10) .0617(10)
C3 .1947(2) .0536(5) .81280(10) .0492(7)
C31 .2483(2) .0375(4) .74020(10) .0408(7)
C4 .3403(2) .1779(4) .70360(10) .0437(7)
C5 .3658(2) .1192(4) .62970(10) .0453(7)
C6 .3013(3) -.0842(5) .59300(10) .0527(8)
C7 .2116(3) -.2263(5) .62690(10) .0561(9)
C71 .1842(2) -.1626(4) .70030(10) .0479(8)
C8 .2386(3) .2240(6) .87730(10) .0557(10)
C9 .3547(2) .1277(5) .92900(10) .0497(8)
O1 .4008(2) .2877(4) .98120(10) .0762(8)
O2 .4017(2) -.0784(4) .92500(10) .0773(8)
C10 .4606(3) .2741(7) .5881(2) .0641(11)
H1 .029(3) -.400(6) .7346(17) ?
H2 .045(3) -.164(4) .8531(14) ?
H4 .384(2) .317(4) .7299(12) ?
H6 .317(2) -.124(4) .539(4) ?
H7 .171(3) -.360(5) .6016(14) ?
H81 .170(3) .252(5) .9105(14) ?
H82 .266(2) .392(5) .8609(13) ?
H11 .472(4) .212(6) 1.0146(19) ?
H101 .460(4) .232(8) .535(2) ?
H102 .441(4) .433(8) .588(2) ?
H103 .549(4) .249(8) .608(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.365(3)
N1 C71 1.371(3)
C2 C3 1.355(4)
C3 C31 1.431(3)
C3 C8 1.488(3)
C31 C4 1.397(3)
C31 C71 1.405(3)
C4 C5 1.381(3)
C5 C6 1.393(3)
C5 C10 1.506(4)
C6 C7 1.362(4)
C7 C71 1.384(3)
C8 C9 1.498(3)
C9 O1 1.307(3)
C9 O2 1.209(3)