#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000157.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_2000157
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2680
_journal_page_last  2682
loop_
_publ_author_name
 'Michael, J.P.'
 'Maqutu, T.L.'
 'Denner, L.'
_chemical_formula_sum  'C8 H13 N1 O3'
_chemical_formula_weight  171.20
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_cell_length_a  27.89(2)
_cell_length_b  6.327(2)
_cell_length_c  22.040(10)
_cell_angle_alpha  90
_cell_angle_beta  114.65(4)
_cell_angle_gamma  90
_cell_volume  3533.53
_cell_formula_units_Z  16
_exptl_crystal_density_diffrn  1.29
_exptl_crystal_density_meas  1.29
_exptl_crystal_F_000  1472
_exptl_absorpt_coefficient_mu  0.061
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .30730(10)   .8609(6) -.0217(2) .051(2)
 O(2) .4517(2) 1.0809(6) .1353(2) .057(2)
 O(3) .4925(2) 1.0541(8) .0727(3) .082(4)
 N(1) .4663(2) .9809(7) .0991(2) .044(2)
 C(1) .3904(2) .7244(7) .0628(2) .032(2)
 C(2) .3634(2) .8638(8) .0005(2) .041(2)
 C(3) .3784(2) .7543(11) -.0525(3) .058(3)
 C(4) .4102(2) .5631(10) -.0149(3) .051(3)
 C(5) .4648(2) .6356(9) .0360(3) .052(3)
 C(6) .4509(2) .7440(7) .0900(2) .035(2)
 C(7) .3824(2) .5050(8) .0302(3) .044(3)
 C(8) .4791(2) .6520(9) .1606(3) .053(3)
 O(1') .2628(2) -.0258(7) .0626(2) .058(2)
 O(2') .3876(2) -.1878(7) .2441(3) .071(3)
 O(3') .3435(3) -.1037(8) .3010(3) .091(4)
 N(1') .3629(2) -.0633(7) .2631(3) .053(3)
 C(1') .3323(2) .1469(8) .1557(2) .038(2)
 C(2') .2813(2) .0137(8) .1326(3) .045(3)
 C(3') .2428(2) .1572(9) .1489(3) .051(3)
 C(4') .2761(2) .3548(8) .1791(3) .046(3)
 C(5') .3181(2) .2996(8) .2490(3) .045(3)
 C(6') .3574(2) .1628(7) .2328(2) .037(2)
 C(7') .3092(2) .3720(8) .1380(3) .048(3)
 C(8') .4138(2) .2483(9) .2614(3) .051(3)
 H(1) .3762(2) .7582(7) .1005(2) ?
 H(2) .3755(2) 1.0272(8) .0095(2) ?
 H(31) .4020(2) .8575(11) -.0682(3) ?
 H(32) .3436(2) .7062(11) -.0956(3) ?
 H(4) .4133(2) .4441(10) -.0483(3) ?
 H(51) .4910(2) .5030(9) .0565(3) ?
 H(52) .4825(2) .7460(9) .0141(3) ?
 H(71) .4021(2) .3804(8) .0652(3) ?
 H(72) .3413(2) .4642(8) .0024(3) ?
 H(81) .4707(2) .4850(9) .1594(3) ?
 H(82) .4654(2) .7311(9) .1937(3) ?
 H(83) .5211(2) .6750(9) .1781(3) ?
 H(1') .3592(2) .0877(8) .1359(2) ?
 H(2') .2861(2) -.1389(8) .1564(3) ?
 H(31') .2309(2) .0818(9) .1844(3) ?
 H(32') .2082(2) .1958(9) .1042(3) ?
 H(4') .2524(2) .4891(8) .1798(3) ?
 H(51') .3369(2) .4401(8) .2764(3) ?
 H(52') .3012(2) .2109(8) .2772(3) ?
 H(71') .2854(2) .3936(8) .0853(3) ?
 H(72') .3389(2) .4942(8) .1558(3) ?
 H(81') .4137(2) .4063(9) .2428(3) ?
 H(82') .4381(2) .1472(9) .2463(3) ?
 H(83') .4294(2) .2519(9) .3152(3) ?