data_2010170
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1732
_journal_page_last  1734
_publ_section_title
;
Structures of Two \w-Oxo-\w-(phenylamino) Aliphatic Acids
;
loop_
_publ_author_name
  'Feeder, N.'
  'Jones, W.'
_chemical_name_common  'Phenylamidohexanoic acid'
_chemical_formula_moiety  'C13 H17 N O3'
_chemical_formula_sum  'C13 H17 N O3'
_chemical_formula_weight  235.28
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.0010(10)
_cell_length_b  7.972(7)
_cell_length_c  16.843(2)
_cell_angle_alpha  76.863(10)
_cell_angle_beta  80.667(10)
_cell_angle_gamma  76.14(5)
_cell_volume  630.7(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.239
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0468
_refine_ls_wR_factor_obs  0.1283
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_
_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_
_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