#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200250.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_2200250
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o279
_journal_page_last  o281
_publ_section_title
;
2-Amino-5-hexyloxytropone
;
loop_
_publ_author_name
  'Yamamoto, Emi'
  'Kubo, Kanji'
  'Kato, Nobuo'
  'Mori, Akira'
_chemical_formula_moiety  'C13 H19 N O2'
_chemical_formula_sum  'C13 H19 N O2'
_chemical_formula_iupac  'C13 H19 N O2'
_chemical_formula_weight  221.29
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  10.7540(4)
_cell_length_b  13.9616(5)
_cell_length_c  8.9464(4)
_cell_angle_alpha  90.00
_cell_angle_beta  104.9458(12)
_cell_angle_gamma  90.00
_cell_volume  1297.80(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.133
_diffrn_ambient_temperature  296(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .6758(3)  .2549(2) 1.0734(4)  .0696(8) Uani d . 1 . . N
  O1  .90866(18)  .22072(15) 1.0657(3)  .0748(7) Uani d . 1 . . O
  O2  .6451(2)  -.08804(15)  .6873(3)  .0768(7) Uani d . 1 . . O
  C1  .8277(2)  .1644(2)  .9862(3)  .0562(7) Uani d . 1 . . C
  C2  .6924(2)  .17955(19)  .9878(3)  .0517(7) Uani d . 1 . . C
  C3  .5876(2)  .1245(2)  .9134(3)  .0621(8) Uani d . 1 . . C
  H3  .5096  .1462  .9271  .074 Uiso calc R 1 . . H
  C4  .5768(3)  .0433(2)  .8225(4)  .0627(8) Uani d . 1 . . C
  H4  .4939  .0189  .7879  .075 Uiso calc R 1 . . H
  C5  .6701(3)  -.0069(2)  .7755(3)  .0596(7) Uani d . 1 . . C
  C6  .8015(3)  .0179(2)  .8111(4)  .0670(8) Uani d . 1 . . C
  H6  .8520  -.0218  .7674  .080 Uiso calc R 1 . . H
  C7  .8660(3)  .0901(2)  .8986(4)  .0654(8) Uani d . 1 . . C
  H7  .9532  .0914  .9024  .079 Uiso calc R 1 . . H
  C8  .5158(3)  -.1230(2)  .6366(4)  .0666(8) Uani d . 1 . . C
  H8A  .4608  -.0751  .5741  .080 Uiso calc R 1 . . H
  H8B  .4826  -.1376  .7251  .080 Uiso calc R 1 . . H
  C9  .5181(3)  -.2115(2)  .5434(4)  .0788(10) Uani d . 1 . . C
  H9A  .5518  -.1953  .4559  .095 Uiso calc R 1 . . H
  H9B  .5767  -.2573  .6066  .095 Uiso calc R 1 . . H
  C10  .3908(4)  -.2577(3)  .4852(5)  .0970(12) Uani d . 1 . . C
  H10A  .3322  -.2129  .4197  .116 Uiso calc R 1 . . H
  H10B  .3562  -.2736  .5720  .116 Uiso calc R 1 . . H
  C11  .3995(5)  -.3487(4)  .3933(6)  .1266(17) Uani d . 1 . . C
  H11A  .4273  -.3301  .3025  .152 Uiso calc R 1 . . H
  H11B  .4670  -.3884  .4562  .152 Uiso calc R 1 . . H
  C12  .2905(6)  -.4054(4)  .3438(7)  .151(2) Uani d . 1 . . C
  H12A  .2236  -.3670  .2770  .182 Uiso calc R 1 . . H
  H12B  .2606  -.4228  .4336  .182 Uiso calc R 1 . . H
  C13  .3053(5)  -.4937(4)  .2606(7)  .143(2) Uani d . 1 . . C
  H13A  .2244  -.5267  .2310  .215 Uiso calc R 1 . . H
  H13B  .3684  -.5341  .3268  .215 Uiso calc R 1 . . H
  H13C  .3330  -.4778  .1699  .215 Uiso calc R 1 . . H
  H1  .596(4)  .268(2) 1.075(4)  .084(10) Uiso d . 1 . . H
  H2  .741(4)  .285(2) 1.124(4)  .078(10) Uiso d . 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  .0368(13)  .0711(17)  .100(2)  -.0032(12)  .0167(13)  -.0172(15)
  O1  .0379(10)  .0833(15)  .1048(16)  -.0130(10)  .0213(11)  -.0149(12)
  O2  .0557(12)  .0769(14)  .0984(16)  -.0052(10)  .0212(11)  -.0224(12)
  C1  .0367(13)  .0620(17)  .0714(17)  -.0038(12)  .0167(12)  .0066(14)
  C2  .0346(12)  .0544(16)  .0662(16)  .0015(11)  .0130(11)  .0055(13)
  C3  .0328(12)  .0688(19)  .0841(19)  .0034(12)  .0142(12)  -.0021(16)
  C4  .0365(13)  .0683(18)  .0814(19)  -.0024(12)  .0116(12)  -.0046(16)
  C5  .0489(15)  .0612(17)  .0693(17)  -.0011(13)  .0165(13)  -.0028(14)
  C6  .0456(15)  .076(2)  .084(2)  .0038(14)  .0261(14)  -.0062(17)
  C7  .0365(13)  .077(2)  .088(2)  -.0013(13)  .0257(14)  -.0048(17)
  C8  .0575(17)  .0671(19)  .0730(19)  -.0061(14)  .0127(14)  -.0007(15)
  C9  .080(2)  .075(2)  .084(2)  -.0099(17)  .0251(18)  -.0159(18)
  C10  .105(3)  .097(3)  .092(3)  -.036(2)  .030(2)  -.026(2)
  C11  .124(4)  .137(4)  .127(4)  -.045(3)  .047(3)  -.054(3)
  C12  .124(4)  .163(5)  .190(5)  -.051(4)  .082(4)  -.087(4)
  C13  .118(4)  .132(4)  .190(5)  -.029(3)  .056(4)  -.089(4)
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
  N1 C2 . 1.340(4) yes
  N1 H1 .  .89(4) yes
  N1 H2 .  .84(4) yes
  O1 C1 . 1.250(3) yes
  O2 C5 . 1.367(3) yes
  O2 C8 . 1.433(3) ?
  C1 C2 . 1.474(3) yes
  C1 C7 . 1.423(4) yes
  C2 C3 . 1.385(4) yes
  C3 C4 . 1.382(4) yes
  C3 H3 .  .9300 ?
  C4 C5 . 1.376(4) yes
  C4 H4 .  .9300 ?
  C5 C6 . 1.409(4) yes
  C6 C7 . 1.353(4) yes
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.495(4) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.481(5) ?
  C9 H9A .  .9700 ?
  C9 H9B .  .9700 ?
  C10 C11 . 1.530(5) ?
  C10 H10A .  .9700 ?
  C10 H10B .  .9700 ?
  C11 C12 . 1.390(6) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.469(6) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 H13A .  .9600 ?
  C13 H13B .  .9600 ?
  C13 H13C .  .9600 ?