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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/19/2001946.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_2001946
loop_
_publ_author_name
'Blanchard, H.'
'James, M. N. G.'
'Kumar, R.'
'Wiebe, L. I.'
'Knaus, E. E.'
_publ_section_title
;Structure of
 (+)-(5R,6R)-5-chloro-6-methoxy-5,6-dihydro-1-(2',3'-didehydro-2',3'-dideoxy-β-<small>D</small>-glycero-2-enopentofuranosyl)thymine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              246
_journal_page_last               250
_journal_paper_doi               10.1107/S0108270192003470
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H15 Cl N2 O5'
_chemical_formula_weight         290.70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.06(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.901(5)
_cell_length_b                   12.664(10)
_cell_length_c                   10.998(5)
_cell_volume                     1357.8(14)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5405
_exptl_absorpt_coefficient_mu    2.699
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_F_000             608
_cod_data_source_file            cd0082.cif
_cod_data_source_block           cd0082_structure_1_of_1
_cod_original_cell_volume        1357.34
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H15 Cl1 N2 O5'
_cod_database_code               2001946
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1)A .9508(2) .63038 .78590(10) .0668(8)
Cl(2)B .7112(2) .8035(2) .5674(2) .0741(7)
C(1')A .8298(6) .6148(6) 1.1027(5) .055(2)
C(2')A .7249(7) .6702(6) 1.0106(7) .067(3)
C(3')A .6153(7) .6097(7) .9809(6) .064(3)
C(4')A .6334(6) .5090(7) 1.0513(6) .059(3)
O(4')A .7745(4) .5139(4) 1.1123(4) .062(2)
C(5')A .6015(6) .4098(6) .9831(6) .060(3)
O(5')A .6868(4) .3910(4) .8918(4) .06(2)
N(1)A .9646(5) .6097(4) 1.0651(4) .043(2)
C(2)A 1.0486(6) .6907(6) 1.0988(5) .046(2)
O(2)A 1.0292(5) .7591(4) 1.1725(4) .064(2)
N(3)A 1.1648(5) .6991(4) 1.0441(4) .049(2)
C(4)A 1.1874(6) .6425(6) .9428(5) .053(3)
O(4)A 1.2890(4) .6585(5) .8985(4) .074(2)
C(5)A 1.0783(6) .5601(5) .8930(5) .046(2)
C(6)A 1.0071(6) .5225(5) .9949(5) .045(2)
O(6)A 1.1082(4) .4593(4) 1.0714(4) .063(2)
C(7)A 1.1387(7) .4760(7) .8220(7) .074(3)
C(8)A 1.0600(8) .4058(8) 1.1663(8) .091(4)
C(1')B .3837(7) .6769(6) .6388(5) .060(3)
C(2')B .3993(8) .7900(7) .6795(5) .069(3)
C(3')B .2834(8) .8424(6) .6517(6) .062(3)
C(4')B .1768(7) .7677(7) .5876(6) .065(3)
O(4')B .2495(4) .6723(4) .5682(4) .063(2)
C(5')B .0958(6) .8071(7) .4654(6) .066(3)
O(5')B .1845(5) .8456(4) .3883(4) .058(2)
N(1)B .4826(5) .6411(5) .5637(3) .045(2)
C(2)B .5680(6) .2602(6) .6062(5) .048(2)
O(2)B .5541(4) .5025(4) .6912(4) .061(2)
N(3)B .6811(5) .5461(5) .5463(4) .050(2)
C(4)B .7267(6) .6153(6) .4666(5) .052(2)
O(4)B .8281(5) .5967(5) .4205(4) .070(2)
C(5)B .6427(6) .7164(5) .4416(5) .046(2)
C(6)B .4952(6) .6928(4) .4480(4) .046(2)
O(6)B .4577(4) .6239(6) .3466(3) .061(2)
C(7)B .6562(8) .7682(6) .3200(6) .072(3)
C(8)B .3222(8) .5863(7) .3241(7) .075(3)
H(1')A .8377 .6515 1.1811 .066
H(2')A .7396 .7407 .9744 .055
H(3')A .5386 .6292 .9219 .062
H(4')A .5755 .5139 1.1144 .052
H(5'1)A .6149 .3510 1.0423 .051
H(5'2)A .5068 .4080 .9452 .051
H(5'3)A .6347 .4228 .8120 .083
H(3)A 1.2360 .7515 1.0807 .064
H(6)A .9288 .4808 .9632 .054
H(71)A 1.2076 .4385 .8839 .082
H(72)A 1.0715 .4266 .7907 .082
H(73)A 1.1869 .4973 .7601 .082
H(1')B .3890 .6335 .7101 .069
H(2')B .4858 .8179 .7211 .102
H(3')B .2744 .9127 .6706 .103
H(4')B .1145 .7530 .6429 .073
H(5'1)B .0385 .7549 .4238 .051
H(5'2)B .0359 .8669 .4807 .051
H(5'3)B .0917 .8310 .3021 .081
H(3)B .7344 .4776 .5625 .062
H(6)B .5710 -.7368 .5609 .057
H(71)B .7121 .8297 .3486 .135
H(72)B .7194 .7193 .2889 .135
H(73)B .6112 .7951 .2429 .135
H(81)A 1.0271 .4592 1.2181 .122
H(82)A .9862 .3629 1.1323 .122
H(83)A 1.1271 .3659 1.2180 .122
H(81)B .3045 .5493 .3951 .063
H(82)B .2604 .6453 .3097 .063
H(83)B .2941 .5393 .2550 .063
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1)A C(5)A 1.804(6)
N(1)A C(2)A 1.332(8)
N(1)A C(6)A 1.450(8)
C(2)A O(2)A 1.224(8)
C(2)A N(3)A 1.393(8)
N(3)A C(4)A 1.375(8)
C(4)A O(4)A 1.210(9)
C(4)A C(5)A 1.532(9)
C(5)A C(6)A 1.502(9)
C(5)A C(7)A 1.500(10)
C(6)A O(6)A 1.435(7)
O(6)A C(8)A 1.400(10)
C(1')A C(2')A 1.494(9)
C(1')A O(4')A 1.401(9)
C(1')A N(1)A 1.465(8)
C(2')A C(3')A 1.320(10)
C(3')A C(4')A 1.490(10)
C(4')A O(4')A 1.442(7)
C(4')A C(5')A 1.470(10)
C(5')A O(5')A 1.440(8)
Cl(1)B C(5)B 1.806(6)
N(1)B C(2)B 1.358(8)
N(1)B C(6)B 1.454(7)
C(2)B O(2)B 1.214(8)
C(2)B N(3)B 1.406(8)
N(3)B C(4)B 1.370(9)
C(4)B O(4)B 1.224(8)
C(4)B C(5)B 1.524(9)
C(5)B C(6)B 1.504(9)
C(5)B C(7)B 1.517(9)
C(6)B O(6)B 1.413(7)
O(6)B C(8)B 1.404(9)
C(1')B C(2')B 1.500(10)
C(1')B O(4')B 1.418(7)
C(1')B N(1)B 1.459(8)
C(2')B C(3')B 1.310(10)
C(3')B C(4')B 1.500(10)
C(4')B O(4')B 1.440(10)
C(4')B C(5')B 1.525(9)
C(5')B O(5')B 1.409(8)
