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#$Date: 2022-09-27 03:27:33 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/11/2101110.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_2101110
loop_
_publ_author_name
'Wei, Y.'
'Barton, R.'
'Robertson, B.'
_publ_section_title
;
 Electron-density and electrostatic potential distributions in
 nucleoside analogs. I. An experimental study of
 3'-O-acetyl-2'-deoxy-5-methoxymethyluridine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              161
_journal_page_last               174
_journal_paper_doi               10.1107/S0108768193012017
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H18 N2 O7'
_chemical_formula_weight         314.297
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                77.210(10)
_cell_angle_beta                 79.950(10)
_cell_angle_gamma                75.450(10)
_cell_formula_units_Z            1
_cell_length_a                   5.9701(7)
_cell_length_b                   6.7357(6)
_cell_length_c                   9.5770(10)
_cell_volume                     360.62(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1278
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      1.43(2)
_exptl_crystal_F_000             166
_cod_data_source_file            cr0428.cif
_cod_data_source_block           cr0428a
_cod_original_cell_volume        360.63(6)
_cod_database_code               2101110
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .43462 .67838 .32312 .01310(10)
C(2) .32128(9) .86771(6) .36109(5) .01300(10)
O(2) .37378(10) 1.03386(6) .30032(6) .0186(2)
N(3) .14636(9) .85902(5) .47397(4) .01400(10)
C(4) .08249(8) .68093(6) .55869(5) .01370(10)
O(4) -.07606(11) .69601(7) .65889(6) .0215(2)
C(5) .22067(8) .48572(5) .51939(6) .01270(10)
C(6) .38720(9) .49401(6) .40423(5) .01320(10)
C(51) .17782(10) .28265(7) .60718(5) .01450(10)
O(52) -.02924(9) .23676(5) .57760(5) .01550(10)
C(53) -.20898(12) .23075(9) .69621(8) .0260(2)
C(1') .62589(8) .67091(6) .20360(5) .01260(10)
C(2') .86653(9) .58457(5) .25328(5) .01410(10)
C(3') 1.00799(9) .49001(7) .12670(5) .01310(10)
O(3'1) 1.10101(8) .65519(6) .02823(4) .01500(10)
C(3'2) 1.26601(9) .59406(6) -.07817(5) .01580(10)
O(3'3) 1.32439(12) .41601(9) -.09820(8) .0205(2)
C(3'3) 1.36050(14) .77430(11) -.16790(9) .0235(2)
C(4') .82608(9) .42698(6) .05923(5) .01330(10)
O(4') .59957(9) .53185(7) .11966(5) .01500(10)
C(5') .837667(11) .19417(7) .08973(6) .0191(2)
O(5') .81924(12) .11189(9) .24044(7) .0228(2)
H(3) .0666 1.0011 .4968 .023(3)
H(6) .4972 .3588 .3658 .006(2)
H(511) .3269 .1591 .5802 .022(3)
H(512) .1771 .2834 .7212 .021(3)
H(531) -.3359 .1743 .6613 .026(3)
H(532) -.2637 .3662 .7429 .036(4)
H(533) -.1373 .1153 .7815 .042(6)
H(1') .5942 .8311 .1429 .010(2)
H(2'1) .9366 .7107 .2710 .024(3)
H(2'2) .8543 .4620 .3484 .021(3)
H(3'1) 1.1514 .3553 .1498 .019(3)
H(3'31) 1.2334 .8615 -.2357 .039(4)
H(3'32) 1.3800 .8705 -.0990 .050(5)
H(3'33) 1.5174 .7235 -.2338 .048(4)
H(4'1) .8422 .4802 -.0574 .022(3)
H(5'1) 1.0018 .1105 .0389 .028(3)
H(5'2) .6931 .1648 .0469 .030(3)
H(5'0) .6650 .0845 .2724 .037(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) N(1) C(6) 121.03(3)
C(6) N(1) C(1') 119.13(2)
N(1) C(2) N(3) 115.32(3)
C(2) N(3) C(4) 127.14(3)
N(3) C(4) C(5) 114.54(4)
C(4) C(5) C(6) 118.47(4)
C(6) C(5) C(51) 121.78(4)
C(5) C(51) O(52) 112.05(4)
N(1) C(1') C(2') 113.42(4)
C(2') C(1') O(4') 105.84(4)
C(2') C(3') O(3'1) 106.62(4)
O(3'1) C(3') C(4') 110.54(4)
O(3'1) C(3'2) O(3'3) 123.25(5)
O(3'3) C(3'2) C(3'3) 125.50(6)
C(3') C(4)' C(5') 114.15(4)
C(1') O(4') C(4') 109.90(5)
C(4) N(3) H(3) 120.2
C(5) C(6) H(6) 124.2
C(3') C(2') H(2'1) 111.1
C(2) N(1) C(1') 119.52(3)
N(1) C(2) O(2) 123.16(4)
O(2) C(2) N(3) 121.51(4)
N(3) C(4) O(4) 120.23(4)
O(4) C(4) C(5) 125.22(4)
C(4) C(5) C(51) 119.75(4)
N(1) C(6) C(5) 123.20(3)
C(51) O(52) C(53) 114.52(7)
N(1) C(1') O(4') 107.91(4)
C(1') C(2') C(3') 102.70(4)
C(2') C(3') C(4') 103.85(4)
C(3') O(3'1) C(3'2) 115.59(4)
O(3'1) C(3'2) C(3'3) 111.24(4)
C(3') C(4') O(4') 106.52(4)
O(4') C(4') C(5') 108.74(4)
C(4)' C(5') O(5') 111.53(5)
N(1) C(6) H(6) 112.7
N(1) C(1') H(1') 103.0
C(3') C(2') H(2'2) 109.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.3792(4)
N(1) C(1') 1.4687(4)
N(3) C(2) 1.3680(6)
C(4) O(4) 1.2268(7)
C(5) C(6) 1.3512(7)
C(51) O(52) 1.4342(10)
C(1') C(2') 1.5247(7)
C(2') C(3') 1.5175(7)
C(3') C(4') 1.5412(8)
C(3'2) O(3'3) 1.2104(8)
C(4') C(3') 1.5412(8)
C(4') C(5') 1.5162(6)
H(6) C(6) 1.077
H(512) C(51) 1.092
H(532) C(53) 1.058
H(1') C(1') 1.094
H(2'2) C(2') 1.091
H(3'31) C(3'3) 1.059
H(3'33) C(3'3) 1.059
H(5'1) C(5') 1.092
H(5'0) O(5') 0.968
N(1) C(6) 1.3779(4)
C(2) O(2) 1.2303(6)
N(3) C(4) 1.3905(6)
C(4) C(5) 1.4549(6)
C(5) C(51) 1.4949(6)
O(52) C(53) 1.4211(10)
C(1') O(4') 1.4141(8)
C(3') O(3'1) 1.4487(6)
O(3'1) C(3'2) 1.3453(6)
C(3'2) C(3'3) 1.4979(9)
C(4') O(4') 1.4459(7)
C(5') O(5') 1.4225(8)
H(511) C(51) 1.093
H(531) C(53) 1.058
H(533) C(53) 1.062
H(2'1) C(2') 1.092
H(3'1) C(3') 1.092
H(3'32) C(3'3) 1.060
H(4'1) C(4') 1.090
H(5'2) C(5') 1.094
H(3) N(3) 1.009
