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#$Date: 2017-01-19 14:28:43 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190713 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000767.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_2000767
loop_
_publ_author_name
'Friesen, R. W.'
'Kolaczewska, A. E.'
'Lough, A. J.'
_publ_section_title
;
 trans-5-(n-Heptyl)-4-(1-iodovinyl)-2-oxazolidinone and
 syn-[4-cyclohexyl-2-iodo-3-(N-tosylamino)-1-buten-4-yl]
 acetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1275
_journal_page_last               1279
_journal_paper_doi               10.1107/S0108270191014130
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H26 I N O4 S'
_chemical_formula_weight         491.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.233(3)
_cell_length_b                   13.733(3)
_cell_length_c                   14.169(6)
_cell_volume                     2195.1(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.55
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             992
_cod_data_source_file            cd0061.cif
_cod_data_source_block           cd0061b
_cod_depositor_comments
;
 Marking atom disorder assemblies after consulting the original publication.
 Atoms 'I' and 'I'' were marked as belonging to the disorder groups '1' and '2'
 of the disorder assembly 'A' with the occupancies of 0.775 and 0.225
 accordingly. Atoms 'H27A', H27B', 'H27C' and 'H27D', 'H27E', 'H27F' were
 marked as belonging to the disorder groups '1' and '2' of the disorder
 assembly 'B' with the occupancies of 0.5 accordingly. Atoms 'H11A', H11B',
 'H11C' and 'H11D', 'H11E', 'H11F' were marked as belonging to the disorder
 groups '1' and '2' of the disorder assembly 'C' with the occupancies of 0.5
 accordingly.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        2195.1
_cod_original_formula_sum        'C19 H26 I1 N1 O4 S1'
_cod_database_code               2000767
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I .23372(11) .20237(7) .33993(9) .1111(9) 0.775 A 1
S S .1668(2) .41379(17) .0277(2) .0557(17) 1 . .
O1 O .2919(5) .3988(4) .0611(4) .065(4) 1 . .
O2 O .1110(5) .4900(4) -.0448(4) .063(4) 1 . .
O3 O .0919(7) .4977(5) .2896(5) .076(5) 1 . .
O4 O .1034(11) .4499(8) .4394(9) .181(11) 1 . .
N N .1392(6) .4384(4) .1273(5) .053(5) 1 . .
C1 C .0221(14) .2794(15) .1890(14) .074(8) 1 . .
C2 C .1343(14) .2976(8) .2368(8) .107(10) 1 . .
C3 C .2008(8) .3928(6) .2255(7) .062(7) 1 . .
C4 C .2106(9) .4672(7) .3101(7) .064(7) 1 . .
C5 C .2842(10) .5582(8) .3132(8) .075(8) 1 . .
C6 C .2737(11) .6334(8) .3857(9) .117(11) 1 . .
C7 C .3495(15) .7222(9) .3947(11) .144(14) 1 . .
C8 C .4766(15) .6944(12) .4275(11) .145(15) 1 . .
C9 C .4901(13) .6216(12) .3565(13) .158(16) 1 . .
C10 C .4117(11) .5323(9) .3416(9) .114(11) 1 . .
C11 C .0403(13) .4864(11) .3582(14) .119(14) 1 . .
C12 C -.0692(12) .5212(9) .3270(10) .156(14) 1 . .
C21 C .0955(8) .3040(6) -.0250(6) .051(6) 1 . .
C22 C -.0255(9) .3020(7) -.0740(8) .073(8) 1 . .
C23 C -.0815(8) .2150(8) -.1112(7) .075(8) 1 . .
C24 C -.0199(11) .1305(7) -.1013(8) .075(8) 1 . .
C25 C .1022(11) .1338(7) -.0553(9) .094(9) 1 . .
C26 C .1587(9) .2204(7) -.0146(7) .070(7) 1 . .
C27 C -.0786(9) .0383(7) -.1433(9) .128(11) 1 . .
I' I .0167(4) .2593(4) .2257(5) .103(4) 0.225 A 2
HN H .0796 .4851 .1213 ? 1 . .
H3 H .2780 .3735 .2318 ? 1 . .
H4 H .2500 .4361 .3743 ? 1 . .
H5 H .2536 .5855 .2464 ? 1 . .
H61 H .1932 .6535 .3625 ? 1 . .
H62 H .2966 .6046 .4515 ? 1 . .
H71 H .3410 .7654 .4438 ? 1 . .
H72 H .3244 .7538 .3301 ? 1 . .
H81 H .5036 .6673 .4944 ? 1 . .
H82 H .5222 .7505 .4280 ? 1 . .
H91 H .4706 .6520 .2917 ? 1 . .
H92 H .5704 .6010 .3819 ? 1 . .
H101 H .4383 .4964 .4037 ? 1 . .
H102 H .4185 .4931 .2888 ? 1 . .
H121 H -.0227 .3136 .1279 ? 1 . .
H122 H -.0171 .2381 .2199 ? 1 . .
H22 H -.0704 .3601 -.0821 ? 1 . .
H23 H -.1654 .2139 -.1447 ? 1 . .
H25 H .1475 .0767 -.0516 ? 1 . .
H26 H .2434 .2215 .0211 ? 1 . .
H27A H -.0826 .0257 -.2104 ? 0.5 B 1
H27B H -.0400 -.0165 -.1036 ? 0.5 B 1
H27C H -.1581 .0356 -.1479 ? 0.5 B 1
H27D H -.1046 .0041 -.0975 ? 0.5 B 2
H27E H -.0290 -.0057 -.1600 ? 0.5 B 2
H27F H -.1471 .0464 -.2044 ? 0.5 B 2
H11A H -.1065 .5076 .3731 ? 0.5 C 1
H11B H -.0726 .5899 .3186 ? 0.5 C 1
H11C H -.1203 .4954 .2629 ? 0.5 C 1
H11D H -.0794 .5666 .3735 ? 0.5 C 2
H11E H -.0932 .5543 .2633 ? 0.5 C 2
H11F H -.1269 .4720 .3179 ? 0.5 C 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I C2 1.987(12)
S O1 1.432(7)
S O2 1.440(6)
S N 1.609(8)
S C21 1.757(9)
O3 C4 1.428(15)
O3 C11 1.36(2)
O4 C11 1.22(2)
N C3 1.444(11)
C1 C2 1.30(2)
C2 C3 1.581(16)
C2 I' 1.483(18)
C3 C4 1.544(13)
C4 C5 1.532(15)
C5 C6 1.497(16)
C5 C10 1.495(19)
C6 C7 1.51(2)
C7 C8 1.49(3)
C8 C9 1.47(2)
C9 C10 1.52(2)
C11 C12 1.33(2)
C21 C22 1.371(15)
C21 C26 1.360(14)
C22 C23 1.376(15)
C23 C24 1.361(16)
C24 C25 1.38(2)
C24 C27 1.464(14)
C25 C26 1.385(15)
