#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200112.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_2200112
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o341
_journal_page_last  o343
_publ_section_title
;
1-[3-(4-Chlorobenzylideneamino)-2-oxooxazolidin-5-ylmethyl]morpholinium
chloride monohydrate
;
loop_
_publ_author_name
  'Bartczak, Tadeusz J.'
  'Kruszynski, Rafal'
  'Chilmonczyk, Zdzislaw'
  'Cybulski, Jacek'
_chemical_formula_moiety  'C15 H19 Cl N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_sum  'C15 H21 Cl2 N3 O4'
_chemical_formula_iupac  'C15 H19 Cl N3 O3 1+, Cl 1-, H2 O'
_chemical_formula_weight  378.25
_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  7.122(2)
_cell_length_b  8.809(2)
_cell_length_c  15.178(3)
_cell_angle_alpha  95.98(2)
_cell_angle_beta  99.34(2)
_cell_angle_gamma  107.43(2)
_cell_volume  884.6(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.420
_diffrn_ambient_temperature  293(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  .1505(2)  -.54719(17)  -.23337(10)  .0340(3) Uani d . 1 . . N
  C1  .1150(3)  -.4469(2)  -.30356(13)  .0451(4) Uani d . 1 . . C
  H1A  -.0193  -.4422  -.3098  .068 Uiso d R 1 . . H
  H1B  .2078  -.3392  -.2862  .068 Uiso d R 1 . . H
  C2  .1388(4)  -.5231(3)  -.39256(14)  .0559(5) Uani d . 1 . . C
  H2A  .1230  -.4586  -.4387  .084 Uiso d R 1 . . H
  H2B  .2725  -.5296  -.3848  .084 Uiso d R 1 . . H
  O1  .0002(3)  -.6810(2)  -.42041(11)  .0657(5) Uani d . 1 . . O
  C3  .0337(4)  -.7799(3)  -.35624(17)  .0588(6) Uani d . 1 . . C
  H3A  -.0603  -.8866  -.3764  .088 Uiso d R 1 . . H
  H3B  .1665  -.7873  -.3526  .088 Uiso d R 1 . . H
  C4  .0116(3)  -.7161(2)  -.26318(15)  .0486(5) Uani d . 1 . . C
  H4A  .0474  -.7818  -.2210  .073 Uiso d R 1 . . H
  H4B  -.1250  -.7208  -.2638  .073 Uiso d R 1 . . H
  C5  .1299(3)  -.4825(2)  -.14208(12)  .0379(4) Uani d . 1 . . C
  H5A  -.0050  -.4802  -.1458  .057 Uiso d R 1 . . H
  H5B  .1520  -.5536  -.1006  .057 Uiso d R 1 . . H
  C6  .2702(3)  -.3143(2)  -.10655(12)  .0363(4) Uani d . 1 . . C
  H6  .3970  -.2956  -.1267  .044 Uiso d R 1 . . H
  O2  .1872(2)  -.19594(15)  -.14219(8)  .0406(3) Uani d . 1 . . O
  C7  .2094(3)  -.0743(2)  -.07528(12)  .0369(4) Uani d . 1 . . C
  O3  .1696(2)  .04529(17)  -.08899(10)  .0508(4) Uani d . 1 . . O
  N2  .2859(2)  -.11091(17)  .00459(10)  .0370(3) Uani d . 1 . . N
  C8  .3015(3)  -.2717(2)  -.00396(12)  .0396(4) Uani d . 1 . . C
  H8A  .1984  -.3454  .0186  .059 Uiso d R 1 . . H
  H8B  .4308  -.2710  .0267  .059 Uiso d R 1 . . H
  N3  .3085(2)  -.01072(18)  .08314(10)  .0362(3) Uani d . 1 . . N
  C9  .3730(3)  -.0571(2)  .15540(12)  .0375(4) Uani d . 1 . . C
  H9  .4039  -.1575  .1514  .056 Uiso d R 1 . . H
  C10  .4031(3)  .0378(2)  .24492(12)  .0358(4) Uani d . 1 . . C
  C11  .3085(3)  .1509(2)  .26179(14)  .0462(4) Uani d . 1 . . C
  H11A  .2220  .1740  .2133  .055 Uiso d R 1 . . H
  C12  .3394(3)  .2327(3)  .34890(14)  .0499(5) Uani d . 1 . . C
  H12A  .2692  .3074  .3616  .060 Uiso d R 1 . . H
  Cl1  .49991(10)  .29961(7)  .52778(3)  .05808(17) Uani d . 1 . . Cl
  C13  .4646(3)  .2012(2)  .41802(12)  .0410(4) Uani d . 1 . . C
  C14  .5620(3)  .0909(3)  .40260(13)  .0480(5) Uani d . 1 . . C
  H14A  .6514  .0723  .4517  .058 Uiso d R 1 . . H
  C15  .5287(3)  .0087(2)  .31643(13)  .0464(4) Uani d . 1 . . C
  H15A  .5925  -.0713  .3056  .056 Uiso d R 1 . . H
  Cl2  .57484(7)  .43716(6)  .78472(4)  .04856(15) Uani d . 1 . . Cl
  O4  .8155(3)  .6712(2)  .97204(12)  .0684(5) Uani d . 1 . . O
  H41  .8130  .7755  .9863  .082 Uiso d R 1 . . H
  H42  .7142  .6181  .9226  .082 Uiso d R 1 . . H
  H1  .279(4)  -.545(3)  -.2297(15)  .045(6) 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  .0278(7)  .0367(7)  .0391(7)  .0137(6)  .0066(6)  .0045(6)
  C1  .0471(11)  .0479(10)  .0433(10)  .0218(9)  .0042(8)  .0096(8)
  C2  .0632(14)  .0600(13)  .0395(10)  .0186(11)  .0017(9)  .0041(9)
  O1  .0585(10)  .0719(11)  .0519(9)  .0141(8)  -.0069(7)  -.0065(8)
  C3  .0539(13)  .0471(11)  .0651(14)  .0086(10)  .0096(11)  -.0099(10)
  C4  .0410(10)  .0392(10)  .0600(12)  .0057(8)  .0128(9)  .0008(8)
  C5  .0356(9)  .0389(9)  .0411(9)  .0124(7)  .0126(7)  .0061(7)
  C6  .0316(8)  .0385(9)  .0411(9)  .0143(7)  .0085(7)  .0063(7)
  O2  .0453(7)  .0401(7)  .0383(6)  .0189(6)  .0044(5)  .0062(5)
  C7  .0328(8)  .0367(9)  .0411(9)  .0109(7)  .0076(7)  .0063(7)
  O3  .0648(9)  .0439(7)  .0496(8)  .0282(7)  .0061(7)  .0104(6)
  N2  .0379(8)  .0338(7)  .0396(7)  .0136(6)  .0054(6)  .0046(6)
  C8  .0428(10)  .0370(9)  .0407(9)  .0176(7)  .0050(7)  .0054(7)
  N3  .0334(7)  .0336(7)  .0397(7)  .0091(6)  .0069(6)  .0036(6)
  C9  .0380(9)  .0326(8)  .0419(9)  .0111(7)  .0091(7)  .0055(7)
  C10  .0379(9)  .0312(8)  .0385(9)  .0099(7)  .0100(7)  .0077(7)
  C11  .0514(11)  .0473(10)  .0460(10)  .0259(9)  .0058(8)  .0105(8)
  C12  .0600(13)  .0481(11)  .0527(11)  .0333(10)  .0128(9)  .0069(9)
  Cl1  .0827(4)  .0555(3)  .0443(3)  .0324(3)  .0202(3)  .0025(2)
  C13  .0505(11)  .0358(9)  .0403(9)  .0163(8)  .0153(8)  .0062(7)
  C14  .0598(12)  .0530(11)  .0400(9)  .0322(10)  .0070(9)  .0093(8)
  C15  .0579(12)  .0476(10)  .0436(10)  .0322(9)  .0094(9)  .0070(8)
  Cl2  .0353(2)  .0457(3)  .0667(3)  .02008(19)  .0035(2)  .0074(2)
  O4  .0858(13)  .0567(10)  .0671(10)  .0391(9)  .0027(9)  .0014(8)
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 C5 . 1.489(2) ?
  N1 C1 . 1.490(2) ?
  N1 C4 . 1.493(2) ?
  N1 H1 .  .91(2) ?
  C1 C2 . 1.502(3) ?
  C1 H1A .  .9600 ?
  C1 H1B .  .9600 ?
  C2 O1 . 1.417(3) ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  O1 C3 . 1.411(3) ?
  C3 C4 . 1.515(3) ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9600 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C5 C6 . 1.502(2) ?
  C5 H5A .  .9600 ?
  C5 H5B .  .9600 ?
  C6 O2 . 1.453(2) ?
  C6 C8 . 1.527(2) ?
  C6 H6 .  .9738 ?
  O2 C7 . 1.351(2) ?
  C7 O3 . 1.199(2) ?
  C7 N2 . 1.358(2) ?
  N2 N3 . 1.364(2) ?
  N2 C8 . 1.448(2) ?
  C8 H8A .  .9600 ?
  C8 H8B .  .9600 ?
  N3 C9 . 1.274(2) ?
  C9 C10 . 1.467(2) ?
  C9 H9 .  .9721 ?
  C10 C11 . 1.384(3) ?
  C10 C15 . 1.387(3) ?
  C11 C12 . 1.389(3) ?
  C11 H11A .  .9601 ?
  C12 C13 . 1.370(3) ?
  C12 H12A .  .9600 ?
  Cl1 C13 . 1.7385(19) ?
  C13 C14 . 1.375(3) ?
  C14 C15 . 1.375(3) ?
  C14 H14A .  .9599 ?
  C15 H15A .  .9600 ?
  O4 H41 .  .9276 ?
  O4 H42 .  .9227 ?