#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010170.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_2010170
loop_
_publ_author_name
'Feeder, N.'
'Jones, W.'
_publ_section_title
;
Structures of Two \w-Oxo-\w-(phenylamino) Aliphatic Acids
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1732
_journal_page_last               1734
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C13 H17 N O3'
_chemical_formula_sum            'C13 H17 N O3'
_chemical_formula_weight         235.28
_chemical_name_common            'Phenylamidohexanoic acid'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.863(10)
_cell_angle_beta                 80.667(10)
_cell_angle_gamma                76.14(5)
_cell_formula_units_Z            2
_cell_length_a                   5.0010(10)
_cell_length_b                   7.972(7)
_cell_length_c                   16.843(2)
_cell_measurement_temperature    293(2)
_cell_volume                     630.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.239
_refine_ls_R_factor_obs          0.0468
_refine_ls_wR_factor_obs         0.1283
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 0.0342(9) 0.0670(13) 0.0536(12) -0.0111(8) -0.0140(8) -0.0062(9)
O7 0.0358(8) 0.1129(15) 0.0633(10) -0.0197(8) -0.0125(7) -0.0095(9)
C9 0.0422(11) 0.063(2) 0.0556(14) -0.0065(10) -0.0068(10) -0.0148(11)
C7 0.0360(11) 0.0608(15) 0.0577(14) -0.0101(10) -0.0095(10) -0.0157(11)
O132 0.0537(10) 0.0956(13) 0.0550(10) 0.0133(9) -0.0050(8) 0.0013(9)
C10 0.0480(12) 0.066(2) 0.0546(14) -0.0074(11) -0.0089(10) -0.0166(11)
O131 0.0632(10) 0.1009(14) 0.0555(11) 0.0189(9) -0.0175(8) -0.0047(9)
C12 0.0444(11) 0.071(2) 0.0546(14) -0.0040(11) -0.0073(10) -0.0113(12)
C8 0.0416(11) 0.085(2) 0.0521(14) -0.0123(11) -0.0080(10) -0.0131(12)
C11 0.0435(11) 0.063(2) 0.0547(14) -0.0091(10) -0.0062(10) -0.0107(11)
C1 0.0400(11) 0.0475(13) 0.0575(14) -0.0147(9) -0.0144(10) -0.0022(10)
C2 0.0506(13) 0.0527(14) 0.075(2) -0.0057(11) -0.0204(12) 0.0007(12)
C13 0.0470(12) 0.061(2) 0.0534(14) -0.0031(11) -0.0110(11) -0.0109(12)
C4 0.093(2) 0.092(2) 0.060(2) -0.041(2) -0.029(2) 0.0190(15)
C6 0.0464(13) 0.075(2) 0.064(2) -0.0080(12) -0.0117(12) 0.0002(13)
C5 0.070(2) 0.096(2) 0.057(2) -0.021(2) -0.0064(13) -0.0019(15)
C3 0.072(2) 0.070(2) 0.085(2) -0.0146(14) -0.038(2) 0.015(2)
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
N1 0.2955(3) 0.6751(2) 0.12533(11) 0.0514(5) Uani d . 1 . N
H1N 0.1336(3) 0.6883(2) 0.11064(11) 0.061(7) Uiso calc R 1 . H
O7 0.7357(3) 0.7008(2) 0.07703(10) 0.0704(5) Uani d . 1 . O
C9 0.6174(4) 0.7993(3) -0.08988(13) 0.0536(6) Uani d . 1 . C
H91 0.7528(4) 0.8580(3) -0.07906(13) 0.066(5) Uiso calc R 1 . H
H92 0.7119(4) 0.6810(3) -0.09634(13) 0.066(5) Uiso calc R 1 . H
C7 0.4954(4) 0.7163(3) 0.06487(13) 0.0504(6) Uani d . 1 . C
O132 1.0005(3) 0.9233(2) -0.40256(10) 0.0759(6) Uani d . 1 . O
C10 0.4995(4) 0.8977(3) -0.16814(13) 0.0559(6) Uani d . 1 . C
H101 0.4184(4) 1.0184(3) -0.16254(13) 0.071(5) Uiso calc R 1 . H
H102 0.3515(4) 0.8452(3) -0.17547(13) 0.071(5) Uiso calc R 1 . H
O131 0.6569(3) 1.1107(3) -0.46215(10) 0.0800(6) Uani d . 1 . O
C12 0.5795(4) 1.0108(3) -0.32006(13) 0.0581(6) Uani d . 1 . C
H121 0.4170(4) 0.9693(3) -0.32505(13) 0.074(5) Uiso calc R 1 . H
H122 0.5179(4) 1.1316(3) -0.31228(13) 0.074(5) Uiso calc R 1 . H
C8 0.3950(4) 0.7889(3) -0.01781(13) 0.0595(7) Uani d . 1 . C
H81 0.2829(4) 0.9063(3) -0.01753(13) 0.068(5) Uiso calc R 1 . H
H82 0.2755(4) 0.7163(3) -0.02607(13) 0.068(5) Uiso calc R 1 . H
C11 0.7066(4) 0.9000(3) -0.24448(13) 0.0542(6) Uani d . 1 . C
H111 0.8608(4) 0.9463(3) -0.23650(13) 0.059(4) Uiso calc R 1 . H
H112 0.7786(4) 0.7803(3) -0.25290(13) 0.059(4) Uiso calc R 1 . H
C1 0.3199(4) 0.6129(3) 0.20974(13) 0.0477(5) Uani d . 1 . C
C2 0.5536(5) 0.4992(3) 0.2388(2) 0.0610(7) Uani d . 1 . C
H2 0.7066(5) 0.4636(3) 0.2023(2) 0.086(4) Uiso calc R 1 . H
C13 0.7660(5) 1.0094(3) -0.39804(13) 0.0546(6) Uani d . 1 . C
C4 0.3365(6) 0.4897(4) 0.3763(2) 0.0809(9) Uani d . 1 . C
H4 0.3420(6) 0.4474(4) 0.4323(2) 0.086(4) Uiso calc R 1 . H
C6 0.0973(5) 0.6655(3) 0.26476(15) 0.0641(7) Uani d . 1 . C
H6 -0.0598(5) 0.7436(3) 0.24566(15) 0.086(4) Uiso calc R 1 . H
C5 0.1047(5) 0.6039(4) 0.3476(2) 0.0759(8) Uani d . 1 . C
H5 -0.0475(5) 0.6396(4) 0.3843(2) 0.086(4) Uiso calc R 1 . H
C3 0.5590(6) 0.4386(4) 0.3220(2) 0.0775(8) Uani d . 1 . C
H3 0.7165(6) 0.3618(4) 0.3415(2) 0.086(4) Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C7 1.349(3) yes
N1 C1 1.410(3) yes
N1 H1N 0.86 no
O7 C7 1.224(2) yes
C9 C10 1.504(3) yes
C9 C8 1.509(3) yes
C9 H91 0.97 no
C9 H92 0.97 no
C7 C8 1.499(3) yes
O132 C13 1.209(3) yes
C10 C11 1.514(3) yes
C10 H101 0.97 no
C10 H102 0.97 no
O131 C13 1.304(3) yes
C12 C13 1.483(3) yes
C12 C11 1.512(3) yes
C12 H121 0.97 no
C12 H122 0.97 no
C8 H81 0.97 no
C8 H82 0.97 no
C11 H111 0.97 no
C11 H112 0.97 no
C1 C6 1.376(3) yes
C1 C2 1.379(3) yes
C2 C3 1.378(4) yes
C2 H2 0.93 no
C4 C3 1.364(4) yes
C4 C5 1.372(4) yes
C4 H4 0.93 no
C6 C5 1.374(3) yes
C6 H6 0.93 no
C5 H5 0.93 no
C3 H3 0.93 no