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#$Date: 2018-02-09 13:44:25 +0200 (Fri, 09 Feb 2018) $
#$Revision: 206336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000599.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000599
loop_
_publ_author_name
'Marsh, R. E.'
'Schaefer, W. P.'
'Kukkola, P. J.'
'Myers, A. G.'
_publ_section_title
;
 A chiral N-crontonyloxazolidinone Diels-Alder adduct
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1622
_journal_page_last               1624
_journal_paper_doi               10.1107/S0108270192000738
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C19 H23 N1 O4'
_chemical_formula_sum            'C19 H23 N O4'
_chemical_formula_weight         329.4
_chemical_name_systematic
;
 (4S)-4-Benzyl-3-[(4S,5S)-(1-methoxy-5-methylcyclohexen-4-yl)carbonyl]-2-oxazolidinone
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.453(3)
_cell_length_b                   7.163(4)
_cell_length_c                   11.929(2)
_cell_volume                     908.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_F_000             352
_cod_data_source_file            hh0568.cif
_cod_data_source_block           hh0568a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        908.3(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C19 H23 N1 O4'
_cod_database_code               2000599
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
N -.3760(3) -.1334 -.0734(3) .0523(10) 0
C1 -.4454(5) -.1555(9) -.0007(5) .0625(14) 0
O1 -.5678(3) -.1602(6) -.0722(3) .0883(11) 0
O2 -.4084(3) -.1709(7) .1069(3) .0773(9) 0
C2 -.5827(4) -.1163(9) -.1945(5) .0887(17) 2
C3 -.4567(4) -.1588(8) -.2012(3) .0558(13) 1
C4 -.2475(4) -.0949(8) -.0372(4) .0583(14) 0
O3 -.1996(3) -.1091(7) -.1115(3) .0848(10) 0
C5 -.1779(4) -.0256(8) .0896(4) .0523(12) 1
C6 -.0915(4) .1375(8) .0924(4) .0587(12) 1
C7 -.0345(4) .2090(8) .2222(4) .0687(15) 2
C8 .0079(4) .0564(10) .3133(4) .0685(16) 0
C9 -.0197(4) -.1197(8) .2912(4) .0716(15) 1
C10 -.1024(4) -.1860(8) .1676(4) .0703(14) 2
C11 -.1574(4) .2950(8) .0067(4) .0768(14) 3
O4 .0776(3) .1315(7) .4243(3) .0932(12) 0
C12 .1325(5) .0058(10) .5226(5) .116(2) 3
C13 -.4487(4) -.3539(8) -.2490(4) .0585(13) 2
C14 -.5445(4) -.3772(8) -.3763(4) .0517(13) 0
C15 -.6518(5) -.4790(8) -.3972(4) .0673(15) 1
C16 -.7426(4) -.4940(9) -.5133(6) .0792(16) 1
C17 -.7251(5) -.4077(10) -.6080(5) .0817(18) 1
C18 -.6187(6) -.3058(8) -.5874(5) .0777(18) 1
C19 -.5278(5) -.2918(8) -.4719(5) .0696(16) 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N C1 1.386(7)
N C3 1.470(6)
N C4 1.398(6)
C1 O1 1.343(7)
C1 O2 1.197(7)
O1 C2 1.440(7)
C2 C3 1.506(7)
C3 C13 1.525(7)
C4 O3 1.209(6)
C4 C5 1.507(7)
C5 C6 1.524(7)
C5 C10 1.528(7)
C6 C7 1.528(7)
C6 C11 1.521(7)
C7 C8 1.490(8)
C8 C9 1.303(8)
C8 O4 1.376(7)
C9 C10 1.502(7)
O4 C12 1.425(7)
C13 C14 1.515(7)
C14 C15 1.370(7)
C14 C19 1.369(7)
C15 C16 1.392(8)
C16 C17 1.367(9)
C17 C18 1.363(9)
C18 C19 1.388(8)
