#------------------------------------------------------------------------------
#$Date: 2011-06-13 13:20:42 +0300 (Mon, 13 Jun 2011) $
#$Revision: 20765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008119.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_2008119
loop_
_publ_author_name
'S. Deepthi'
'Vasantha Pattabhi'
K.Nagarajan
_publ_section_title
;
1-Isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-3-indoleacetic acid
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              100
_journal_page_last               102
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C17 H25 N O3'
_chemical_formula_weight         291.38
_chemical_melting_point          428.1(10)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0(3)
_cell_angle_beta                 105.930(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.233(5)
_cell_length_b                   12.952(3)
_cell_length_c                   13.943(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1603.3(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.207
_refine_ls_R_factor_obs          0.0361
_refine_ls_wR_factor_obs         0.1031
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

'_chemical_melting_point' value '154-6\%' was changed to
'428.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Adriana Da\<skevi\<c, 2011-06-07
;
_cod_database_code               2008119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.090(2) 0.0689(13) 0.0380(9) 0.0202(13) 0.0116(13) -0.0035(8)
C2 0.0512(14) 0.0460(9) 0.0348(8) 0.0037(9) 0.0095(10) 0.0023(7)
C3 0.063(2) 0.0604(11) 0.0482(10) 0.0199(11) 0.0139(12) 0.0075(8)
C4 0.0489(14) 0.0414(8) 0.0355(8) 0.0074(9) 0.0134(10) -0.0009(6)
C5 0.0381(11) 0.0319(7) 0.0351(7) -0.0006(7) 0.0065(9) 0.0018(6)
C6 0.0388(12) 0.0338(7) 0.0318(7) -0.0001(7) 0.0071(9) 0.0015(6)
C7 0.0364(11) 0.0346(7) 0.0332(7) -0.0002(8) 0.0073(8) 0.0056(6)
C8 0.0394(12) 0.0322(7) 0.0364(8) 0.0009(8) 0.0061(9) 0.0045(6)
C9 0.064(2) 0.0373(8) 0.0486(9) -0.0060(9) 0.0083(12) -0.0011(7)
C10 0.0428(13) 0.0460(9) 0.0427(9) -0.0022(9) 0.0130(10) 0.0077(7)
C11 0.0589(15) 0.0469(9) 0.0390(8) 0.0010(10) 0.0160(11) 0.0102(7)
C12 0.0425(12) 0.0413(8) 0.0421(8) -0.0033(8) 0.0138(10) 0.0050(7)
C13 0.0454(12) 0.0345(8) 0.0430(8) -0.0049(8) 0.0073(10) 0.0037(6)
C14 0.058(2) 0.0455(9) 0.0537(10) 0.0066(10) 0.0081(12) 0.0061(8)
C15 0.071(2) 0.0481(10) 0.0648(12) -0.0198(11) 0.0111(14) 0.0093(9)
C16 0.0563(14) 0.0390(8) 0.0417(9) -0.0075(9) 0.0054(11) -0.0010(7)
C17 0.0495(14) 0.0379(8) 0.0334(8) 0.0021(8) 0.0065(10) 0.0011(6)
N1 0.0423(11) 0.0334(6) 0.0320(6) 0.0020(6) 0.0086(8) 0.0002(5)
O1 0.090(2) 0.0500(7) 0.0386(6) -0.0073(8) 0.0246(9) -0.0051(5)
O2 0.0876(14) 0.0587(8) 0.0461(7) -0.0089(8) -0.0055(9) 0.0101(6)
O3 0.104(2) 0.0475(7) 0.0677(9) 0.0043(8) 0.0059(11) 0.0203(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.1740(3) 0.4408(2) -0.38901(13) 0.0667(9) Uani d . 1 . C
H1A 0.2028(19) 0.3694(4) -0.3826(5) 0.100 Uiso calc R 1 . H
H1B 0.2544(13) 0.4811(9) -0.4012(7) 0.100 Uiso calc R 1 . H
H1C 0.0852(6) 0.4489(12) -0.4437(2) 0.100 Uiso calc R 1 . H
C2 0.1417(3) 0.47735(13) -0.29306(12) 0.0444(6) Uani d . 1 . C
H2 0.0638(3) 0.43271(13) -0.27970(12) 0.053 Uiso calc R 1 . H
C3 0.0841(3) 0.58765(15) -0.30270(15) 0.0576(7) Uani d . 1 . C
H3A 0.0716(18) 0.6103(5) -0.2399(4) 0.086 Uiso calc R 1 . H
H3B -0.0111(9) 0.5908(3) -0.3526(9) 0.086 Uiso calc R 1 . H
H3C 0.1552(9) 0.6316(2) -0.3217(12) 0.086 Uiso calc R 1 . H
C4 0.2864(2) 0.46332(13) -0.20846(11) 0.0416(6) Uani d . 1 . C
H4A 0.3202(2) 0.39245(13) -0.20879(11) 0.050 Uiso calc R 1 . H
H4B 0.3640(2) 0.50758(13) -0.22097(11) 0.050 Uiso calc R 1 . H
C5 0.3186(2) 0.57469(11) -0.05623(11) 0.0357(5) Uani d . 1 . C
C6 0.2834(2) 0.56712(11) 0.03365(11) 0.0353(6) Uani d . 1 . C
C7 0.2074(2) 0.47061(11) 0.03464(11) 0.0352(5) Uani d . 1 . C
C8 0.2007(2) 0.42291(11) -0.05376(12) 0.0369(6) Uani d . 1 . C
C9 0.1321(3) 0.32150(12) -0.09243(14) 0.0514(7) Uani d . 1 . C
H9A 0.1914(10) 0.2894(6) -0.1309(10) 0.077 Uiso calc R 1 . H
H9B 0.0315(7) 0.3323(2) -0.1338(10) 0.077 Uiso calc R 1 . H
H9C 0.1295(17) 0.2776(5) -0.03743(15) 0.077 Uiso calc R 1 . H
C10 0.1428(2) 0.43049(13) 0.11486(13) 0.0436(6) Uani d . 1 . C
H10A 0.0700(2) 0.37690(13) 0.08698(13) 0.052 Uiso calc R 1 . H
H10B 0.0896(2) 0.48609(13) 0.13722(13) 0.052 Uiso calc R 1 . H
C11 0.2599(3) 0.38704(14) 0.20390(12) 0.0477(6) Uani d . 1 . C
C12 0.4002(2) 0.66266(12) -0.08635(12) 0.0416(6) Uani d . 1 . C
H12A 0.3656(2) 0.67181(12) -0.15808(12) 0.050 Uiso calc R 1 . H
H12B 0.5073(2) 0.64772(12) -0.06871(12) 0.050 Uiso calc R 1 . H
C13 0.3730(2) 0.76244(12) -0.03410(12) 0.0419(6) Uani d . 1 . C
C14 0.2123(3) 0.80095(14) -0.07941(14) 0.0539(7) Uani d . 1 . C
H14A 0.1422(3) 0.7509(5) -0.0680(10) 0.081 Uiso calc R 1 . H
H14B 0.1954(6) 0.8110(11) -0.1499(2) 0.081 Uiso calc R 1 . H
H14C 0.1983(6) 0.8652(6) -0.0488(8) 0.081 Uiso calc R 1 . H
C15 0.4844(3) 0.84452(14) -0.0481(2) 0.0626(9) Uani d . 1 . C
H15A 0.5853(3) 0.8224(6) -0.0159(10) 0.094 Uiso calc R 1 . H
H15B 0.4645(11) 0.9084(3) -0.0192(10) 0.094 Uiso calc R 1 . H
H15C 0.4733(13) 0.8543(9) -0.1180(2) 0.094 Uiso calc R 1 . H
C16 0.3986(2) 0.74165(12) 0.07789(12) 0.0472(7) Uani d . 1 . C
H16A 0.5061(2) 0.73439(12) 0.10801(12) 0.057 Uiso calc R 1 . H
H16B 0.3657(2) 0.80199(12) 0.10736(12) 0.057 Uiso calc R 1 . H
C17 0.3218(2) 0.64875(12) 0.10577(12) 0.0413(6) Uani d . 1 . C
N1 0.2688(2) 0.48722(10) -0.10918(9) 0.0362(5) Uani d . 1 . N
O1 0.3001(2) 0.64362(9) 0.18940(8) 0.0583(6) Uani d . 1 . O
O2 0.3501(2) 0.45454(11) 0.26183(10) 0.0688(6) Uani d . 1 . O
O3 0.2727(2) 0.29681(10) 0.22263(11) 0.0766(7) Uani d . 1 . O
H24 0.324(3) 0.5209(18) 0.2357(18) 0.080(8) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.524(3) ?
C1 H1A . 0.96 ?
C1 H1B . 0.96 ?
C1 H1C . 0.96 ?
C2 C3 . 1.518(2) ?
C2 C4 . 1.531(2) ?
C2 H2 . 0.98 ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 N1 . 1.470(2) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N1 . 1.361(2) yes
C5 C6 . 1.382(3) yes
C5 C12 . 1.489(3) yes
C6 C17 . 1.435(2) yes
C6 C7 . 1.436(2) yes
C7 C8 . 1.365(2) yes
C7 C10 . 1.498(3) ?
C8 N1 . 1.398(3) yes
C8 C9 . 1.493(2) ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C10 C11 . 1.513(2) ?
C10 H10A . 0.97 ?
C10 H10B . 0.97 ?
C11 O3 . 1.196(2) ?
C11 O2 . 1.320(2) ?
C12 C13 . 1.538(2) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C13 C15 . 1.528(3) ?
C13 C14 . 1.528(3) ?
C13 C16 . 1.538(3) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 C17 . 1.501(3) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 O1 . 1.238(3) yes
O2 H24 . 0.94(2) ?