#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013256.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_2013256
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o225
_journal_page_last  o227
_publ_section_title
;
(4S,5S)-4-[(1R)-1,2-Dihydroxyethyl]-5-tridecyl-1,3-oxazolidin-2-one
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Sawatzki, Peter'
  'Mikeska, Thomas'
  'Nieger, Martin'
  'Bolte, Michael'
  'Kolter*, Thomas'
_chemical_formula_moiety  'C18 H35 N O4'
_chemical_formula_sum  'C18 H35 N O4'
_chemical_formula_iupac  'C18 H35 N O4'
_chemical_formula_weight  329.47
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.4040(2)
_cell_length_b  7.6062(4)
_cell_length_c  22.1898(11)
_cell_angle_alpha  90.00
_cell_angle_beta  94.208(3)
_cell_angle_gamma  90.00
_cell_volume  909.63(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.203
_diffrn_ambient_temperature  123(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 1.3064(3) 0.6374(2) 0.91674(6) 0.0195(3) Uani d . 1 . . N
  H1N 1.401(4) 0.628(3) 0.9488(9) 0.023 Uiso d . 1 . . H
  C2 1.1842(3) 0.4973(2) 0.89448(7) 0.0190(3) Uani d . 1 . . C
  O2 1.1740(2) 0.35029(18) 0.91611(5) 0.0260(3) Uani d . 1 . . O
  O3 1.0645(2) 0.53724(17) 0.84029(5) 0.0211(3) Uani d . 1 . . O
  C4 1.1393(3) 0.7131(2) 0.82316(7) 0.0169(3) Uani d . 1 . . C
  H4 1.2781 0.7009 0.7960 0.020 Uiso calc R 1 . . H
  C5 1.2460(3) 0.7976(2) 0.88307(6) 0.0161(3) Uani d . 1 . . C
  H5 1.4038 0.8599 0.8755 0.019 Uiso calc R 1 . . H
  C6 1.0807(3) 0.9224(2) 0.91563(7) 0.0176(3) Uani d . 1 . . C
  H6 1.0399 1.0262 0.8891 0.021 Uiso calc R 1 . . H
  O6 0.8561(2) 0.83364(18) 0.92720(5) 0.0226(3) Uani d . 1 . . O
  H6O 0.761(4) 0.914(3) 0.9416(9) 0.034 Uiso d . 1 . . H
  C7 1.2094(3) 0.9861(2) 0.97516(7) 0.0187(3) Uani d . 1 . . C
  H7A 1.0965 1.0655 0.9955 0.022 Uiso calc R 1 . . H
  H7B 1.2464 0.8841 1.0020 0.022 Uiso calc R 1 . . H
  O7 1.4355(2) 1.07753(18) 0.96579(5) 0.0210(3) Uani d . 1 . . O
  H7O 1.388(4) 1.168(4) 0.9540(10) 0.032 Uiso d . 1 . . H
  C8 0.9229(3) 0.8002(2) 0.78716(7) 0.0193(3) Uani d . 1 . . C
  H8A 0.9629 0.9253 0.7803 0.023 Uiso calc R 1 . . H
  H8B 0.7742 0.7957 0.8106 0.023 Uiso calc R 1 . . H
  C9 0.8664(3) 0.7090(3) 0.72625(7) 0.0214(4) Uani d . 1 . . C
  H9A 0.8236 0.5846 0.7336 0.026 Uiso calc R 1 . . H
  H9B 1.0179 0.7103 0.7037 0.026 Uiso calc R 1 . . H
  C10 0.6542(3) 0.7940(3) 0.68708(7) 0.0212(4) Uani d . 1 . . C
  H10A 0.4996 0.7848 0.7082 0.025 Uiso calc R 1 . . H
  H10B 0.6911 0.9204 0.6821 0.025 Uiso calc R 1 . . H
  C11 0.6125(3) 0.7097(3) 0.62486(7) 0.0226(4) Uani d . 1 . . C
  H11A 0.5771 0.5831 0.6299 0.027 Uiso calc R 1 . . H
  H11B 0.7669 0.7197 0.6037 0.027 Uiso calc R 1 . . H
  C12 0.3997(3) 0.7928(3) 0.58562(7) 0.0230(4) Uani d . 1 . . C
  H12A 0.4327 0.9201 0.5815 0.028 Uiso calc R 1 . . H
  H12B 0.2443 0.7800 0.6062 0.028 Uiso calc R 1 . . H
  C13 0.3628(3) 0.7114(3) 0.52266(7) 0.0244(4) Uani d . 1 . . C
  H13A 0.5175 0.7255 0.5019 0.029 Uiso calc R 1 . . H
  H13B 0.3318 0.5838 0.5268 0.029 Uiso calc R 1 . . H
  C14 0.1484(3) 0.7928(3) 0.48369(7) 0.0241(4) Uani d . 1 . . C
  H14A 0.1790 0.9204 0.4796 0.029 Uiso calc R 1 . . H
  H14B -0.0065 0.7783 0.5044 0.029 Uiso calc R 1 . . H
  C15 0.1129(3) 0.7114(3) 0.42079(7) 0.0243(4) Uani d . 1 . . C
  H15A 0.2672 0.7275 0.4000 0.029 Uiso calc R 1 . . H
  H15B 0.0851 0.5835 0.4250 0.029 Uiso calc R 1 . . H
  C16 -0.1033(3) 0.7898(3) 0.38166(7) 0.0236(4) Uani d . 1 . . C
  H16A -0.0742 0.9173 0.3767 0.028 Uiso calc R 1 . . H
  H16B -0.2574 0.7756 0.4027 0.028 Uiso calc R 1 . . H
  C17 -0.1399(3) 0.7051(3) 0.31923(7) 0.0230(4) Uani d . 1 . . C
  H17A 0.0136 0.7207 0.2981 0.028 Uiso calc R 1 . . H
  H17B -0.1662 0.5773 0.3243 0.028 Uiso calc R 1 . . H
  C18 -0.3579(3) 0.7803(3) 0.27979(7) 0.0219(4) Uani d . 1 . . C
  H18A -0.3284 0.9071 0.2731 0.026 Uiso calc R 1 . . H
  H18B -0.5107 0.7692 0.3015 0.026 Uiso calc R 1 . . H
  C19 -0.3981(3) 0.6887(2) 0.21858(7) 0.0211(4) Uani d . 1 . . C
  H19A -0.2469 0.7022 0.1964 0.025 Uiso calc R 1 . . H
  H19B -0.4242 0.5616 0.2252 0.025 Uiso calc R 1 . . H
  C20 -0.6198(3) 0.7623(3) 0.18013(7) 0.0250(4) Uani d . 1 . . C
  H20A -0.6376 0.6996 0.1415 0.038 Uiso calc R 1 . . H
  H20B -0.5935 0.8877 0.1727 0.038 Uiso calc R 1 . . H
  H20C -0.7708 0.7469 0.2015 0.038 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 0.0246(7) 0.0148(7) 0.0180(6) 0.0020(6) -0.0059(6) 0.0017(6)
  C2 0.0203(7) 0.0176(8) 0.0190(7) 0.0038(6) 0.0013(6) -0.0001(6)
  O2 0.0326(6) 0.0159(6) 0.0289(6) 0.0002(5) -0.0010(5) 0.0037(5)
  O3 0.0255(6) 0.0150(6) 0.0218(6) -0.0032(5) -0.0049(4) 0.0002(5)
  C4 0.0175(7) 0.0169(8) 0.0160(7) -0.0031(6) -0.0019(6) 0.0008(6)
  C5 0.0168(7) 0.0142(8) 0.0165(7) -0.0020(6) -0.0034(5) 0.0021(6)
  C6 0.0172(7) 0.0165(8) 0.0185(7) -0.0028(6) -0.0031(6) 0.0020(6)
  O6 0.0193(5) 0.0205(7) 0.0281(6) -0.0043(5) 0.0030(5) -0.0046(5)
  C7 0.0214(7) 0.0154(8) 0.0187(7) -0.0015(6) -0.0020(6) -0.0003(6)
  O7 0.0218(6) 0.0161(6) 0.0240(6) -0.0028(5) -0.0057(4) 0.0015(5)
  C8 0.0209(7) 0.0187(9) 0.0173(7) -0.0013(7) -0.0041(6) -0.0004(7)
  C9 0.0212(7) 0.0243(9) 0.0180(7) -0.0001(7) -0.0042(6) -0.0010(7)
  C10 0.0203(7) 0.0247(10) 0.0179(7) -0.0007(7) -0.0040(6) -0.0008(7)
  C11 0.0225(8) 0.0289(10) 0.0156(7) -0.0005(7) -0.0039(6) 0.0006(7)
  C12 0.0219(7) 0.0284(10) 0.0176(7) -0.0003(7) -0.0047(6) -0.0007(7)
  C13 0.0233(8) 0.0308(10) 0.0184(7) -0.0004(8) -0.0044(6) 0.0001(7)
  C14 0.0221(8) 0.0313(10) 0.0182(7) 0.0001(7) -0.0037(6) -0.0008(7)
  C15 0.0216(8) 0.0314(11) 0.0190(7) 0.0009(8) -0.0044(6) 0.0011(7)
  C16 0.0212(7) 0.0293(10) 0.0196(7) 0.0008(7) -0.0031(6) 0.0005(7)
  C17 0.0205(8) 0.0291(10) 0.0187(7) 0.0018(7) -0.0030(6) 0.0010(7)
  C18 0.0201(7) 0.0239(10) 0.0209(7) 0.0024(7) -0.0025(6) -0.0007(7)
  C19 0.0200(7) 0.0241(10) 0.0187(7) 0.0005(7) -0.0014(6) 0.0008(7)
  C20 0.0206(8) 0.0328(11) 0.0212(7) 0.0022(7) -0.0023(6) 0.0001(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 C2 . 1.330(2) y
  N1 C5 . 1.454(2) y
  N1 H1N . 0.85(2) n
  C2 O2 . 1.219(2) n
  C2 O3 . 1.3575(19) y
  O3 C4 . 1.456(2) y
  C4 C8 . 1.519(2) y
  C4 C5 . 1.549(2) y
  C4 H4 . 1.0000 n
  C5 C6 . 1.522(2) y
  C5 H5 . 1.0000 n
  C6 O6 . 1.4283(19) n
  C6 C7 . 1.526(2) n
  C6 H6 . 1.0000 n
  O6 H6O . 0.88(2) n
  C7 O7 . 1.434(2) n
  C7 H7A . 0.9900 n
  C7 H7B . 0.9900 n
  O7 H7O . 0.77(3) n
  C8 C9 . 1.530(2) n
  C8 H8A . 0.9900 n
  C8 H8B . 0.9900 n
  C9 C10 . 1.530(2) n
  C9 H9A . 0.9900 n
  C9 H9B . 0.9900 n
  C10 C11 . 1.524(2) n
  C10 H10A . 0.9900 n
  C10 H10B . 0.9900 n
  C11 C12 . 1.527(2) n
  C11 H11A . 0.9900 n
  C11 H11B . 0.9900 n
  C12 C13 . 1.528(2) n
  C12 H12A . 0.9900 n
  C12 H12B . 0.9900 n
  C13 C14 . 1.526(2) n
  C13 H13A . 0.9900 n
  C13 H13B . 0.9900 n
  C14 C15 . 1.526(2) n
  C14 H14A . 0.9900 n
  C14 H14B . 0.9900 n
  C15 C16 . 1.525(2) n
  C15 H15A . 0.9900 n
  C15 H15B . 0.9900 n
  C16 C17 . 1.528(2) n
  C16 H16A . 0.9900 n
  C16 H16B . 0.9900 n
  C17 C18 . 1.526(2) n
  C17 H17A . 0.9900 n
  C17 H17B . 0.9900 n
  C18 C19 . 1.528(2) n
  C18 H18A . 0.9900 n
  C18 H18B . 0.9900 n
  C19 C20 . 1.525(2) n
  C19 H19A . 0.9900 n
  C19 H19B . 0.9900 n
  C20 H20A . 0.9800 n
  C20 H20B . 0.9800 n
  C20 H20C . 0.9800 n
_cod_database_code 2013256