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#$Date: 2017-08-07 15:05:28 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001075.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_2001075
loop_
_publ_author_name
'Yamaguchi, K.'
'Matsumura, G.'
'Haraguchi, K.'
'Itoh, Y.'
'Tanaka, H.'
'Miyasaka, T.'
_publ_section_title
;Structure of
 1-(3-deoxy-3-phenylseleno-2,5-di-O-pivaloyl-β-<small>D</small>-xylofuranosyl)uracil
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               389
_journal_paper_doi               10.1107/S0108270191009101
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C25 H23 N2 O7 Se'
_chemical_formula_weight         542.43
_chemical_name_systematic
;
 1-(3-Deoxy-3-phenylseleno-2,5-di-O-pivaloyl-β-D-xylofuranosyl)uracil
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0780(10)
_cell_length_b                   7.036(2)
_cell_length_c                   19.6030(10)
_cell_volume                     2748.0(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    2.238
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1108
_cod_data_source_file            as0514.cif
_cod_data_source_block           as0514a
_cod_depositor_comments
;
 Adding the _chemical_name_systematic data item.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2748.1(7)
_cod_original_formula_sum        'C25 H23 N2 O7 Se1'
_cod_database_code               2001075
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 1.0690(2) .6089(7) .3552(2)
C2 1.1077(2) .7660(9) .3867(3)
O2 1.09080(10) .9251(9) .3693(2)
N3 1.1666(2) .7192(7) .4395(2)
C4 1.1904(3) .5403(9) .4621(3)
O4 1.2454(2) .5248(6) .5104(2)
C5 1.1488(3) .3858(9) .4261(3)
C6 1.0911(2) .4250(12) .3744(2)
C1' 1.0083(2) .6442(9) .2941(3)
C2' 1.0152(2) .6021(9) .2218(2)
O2' 1.0400(2) .7631(6) .1935(2)
C3' .9427(2) .5601(10) .1752(2)
Se3' .94452(3) .41772 .09052(3)
C4' .9140(2) .4681(9) .2297(3)
O4' .95880(10) .5149(6) .30060(10)
C5' .9066(4) .2569(12) .2253(4)
O5' .8839(2) .2046(7) .2846(2)
C21' 1.1063(3) .7636(11) .2000(4)
O21' 1.1425(2) .6351(8) .2284(3)
C22' 1.1253(2) .9431(12) .1702(3)
C23' 1.1100(6) 1.1131(14) .2108(6)
C24' 1.0839(5) .9531(19) .0893(4)
C25' 1.2001(3) .9342(19) .1813(5)
C31' .8556(2) .4536(10) .0253(2)
C32' .8471(3) .4438(13) -.0470(3)
C33' .7826(4) .4493(13) -.0973(3)
C34' .7281(4) .4659(11) -.0746(4)
C35' .7360(3) .4813(11) -.0032(4)
C36' .8002(3) .4730(10) .0479(3)
C51' .8712(2) .0207(10) .2903(3)
O51' .8738(2) -.0923(9) .2462(2)
C52' .8544(3) -.0198(11) .3589(3)
C53' .9176(5) -.070(6) .4157(6)
C54' .8196(9) .148(2) .3799(9)
C55' .8063(11) -.186(3) .3463(8)
H3 1.198(3) .825(11) .463(3)
H5 1.165(3) .241(13) .442(4)
H6 1.064(3) .315(11) .349(4)
H1' .995(3) .795(11) .298(3)
H2' 1.049(3) .475(12) .223(3)
H3' .915(3) .681(11) .154(3)
H4' .866(3) .526(11) .222(3)
H5A' .950(3) .191(12) .229(3)
H5B' .873(3) .213(12) .176(3)
H23A' 1.135(3) 1.106(13) .266(4)
H23B' 1.121(3) 1.239(13) .190(3)
H23C' 1.058(4) 1.133(13) .204(4)
H24A' 1.031(3) .952(15) .082(3)
H24B' 1.097(4) 1.078(14) .065(4)
H24C' 1.095(4) .836(13) .064(4)
H25A' 1.210(4) .815(14) .153(5)
H25B' 1.215(4) 1.058(15) .159(5)
H25C' 1.230(3) .913(17) .238(3)
H32' .889(3) .436(16) -.066(3)
H33' .779(3) .450(14) -.154(3)
H34' .680(3) .468(12) -.113(3)
H35' .693(3) .497(11) .014(3)
H36' .806(3) .482(10) .103(3)
H53A' .911(3) -.089(17) .466(3)
H53B' .948(5) -.165(15) .407(5)
H53C' .947(5) .068(15) .420(4)
H54A' .854(4) .273(15) .385(4)
H54B' .774(4) .172(15) .337(5)
H54C' .811(3) .120(13) .430(3)
H55A' .800(3) -.232(13) .396(4)
H55B' .767(4) -.180(15) .306(4)
H55C' .837(4) -.303(14) .334(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C6 1.384(9)
N1 C1' 1.461(6)
C2 N3 1.372(6)
C4 O4 1.239(6)
C5 C6 1.334(7)
C1' O4' 1.421(7)
C2' O2' 1.433(8)
O2' C21' 1.363(9)
C3' Se3' 1.950(6)
C4' O4' 1.442(6)
C5' O5' 1.441(11)
C21' O21' 1.195(9)
C22' C25' 1.522(10)
C22' C24' 1.542(9)
C51' C52' 1.524(10)
C52' C54' 1.52(2)
N1 C2 1393(8)
C2 O2 1.190(9)
N3 C4 1.373(8)
C4 C5 1.430(8)
C6 C5 1.334(7)
C1' C2' 1.501(9)
C2' C3' 1.532(6)
C3' C4' 1.531(9)
Se3' C31' 1.909(5)
C4' C5' 1.494(11)
O5' C51' 1.334(9)
C21' C22' 1.499(12)
C22' C23' 1.527(14)
C51' O51' 1.188(9)
C52' C53' 1.474(14)
C52' C55' 1.52(2)
