#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100778
loop_
_publ_author_name
'Peters, Karl'
'Taugerbeck, Andreas'
'Tochtermann, Werner'
_publ_section_title
;
Crystal structure of (2'R*,3'R*,4'R*,5'R*,6'R*)-1-(6'-hydroxy-5'-methoxy-
2',3',4',5'-tetrahydro-2',4'-heptanofuran-3'-yl)-5-methyl-(1H,3H)-
pyrimidine-2,4-dione, [C₄H₄O(OCH₃)(C₅H₅N₂O₂)](C₇H₁₃OH)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              577
_journal_page_last               578
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[C4 H4 O(OCH3)(C5 H5 N2 O2)][C7 H13 OH]'
_chemical_formula_sum            'C17 H26 N2 O5'
_chemical_formula_weight         338.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4810(10)
_cell_length_b                   17.1580(10)
_cell_length_c                   10.5250(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1818.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.236
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.15044(12) 0.60704(8) 0.27976(12) 0.0399(3) Uani 1 4 e d . . .
C2 C 0.22372(14) 0.58980(9) 0.40713(14) 0.0379(3) Uani 1 4 e d . . .
O2 O 0.19041(11) 0.60780(7) 0.50516(10) 0.0484(3) Uani 1 4 e d . . .
N3 N 0.34066(13) 0.55121(8) 0.41583(13) 0.0426(3) Uani 1 4 e d . . .
H3 H 0.388(3) 0.5415(14) 0.495(3) 0.080 Uiso 1 4 e d . . .
C4 C 0.38875(15) 0.52709(9) 0.31306(15) 0.0403(3) Uani 1 4 e d . . .
O4 O 0.49432(12) 0.49145(8) 0.33506(12) 0.0549(3) Uani 1 4 e d . . .
C5 C 0.30788(15) 0.54772(9) 0.18214(15) 0.0423(3) Uani 1 4 e d . . .
C6 C 0.19414(15) 0.58584(10) 0.17262(15) 0.0427(3) Uani 1 4 e d . . .
H6 H 0.1414 0.5988 0.0886 0.080 Uiso 1 4 e calc R . .
C7 C 0.02186(14) 0.64667(9) 0.26141(15) 0.0397(3) Uani 1 4 e d . . .
H7 H 0.0108 0.6588 0.3487 0.080 Uiso 1 4 e calc R . .
C8 C -0.09634(15) 0.59624(10) 0.18583(15) 0.0444(4) Uani 1 4 e d . . .
H8 H -0.0639 0.5586 0.1320 0.080 Uiso 1 4 e calc R . .
O9 O -0.18359(11) 0.64957(8) 0.09822(12) 0.0553(3) Uani 1 4 e d . . .
C10 C -0.10308(17) 0.70489(12) 0.05881(18) 0.0554(5) Uani 1 4 e d . . .
H10 H -0.1540 0.7521 0.0256 0.080 Uiso 1 4 e calc R . .
O10 O -0.04523(13) 0.67469(10) -0.03626(13) 0.0662(4) Uani 1 4 e d . . .
C11 C 0.01028(16) 0.72320(10) 0.18167(18) 0.0499(4) Uani 1 4 e d . . .
H11 H 0.0917 0.7294 0.1542 0.080 Uiso 1 4 e calc R . .
C12 C -0.0096(2) 0.79746(12) 0.2548(3) 0.0732(6) Uani 1 4 e d . . .
H12A H 0.0665 0.8028 0.3317 0.080 Uiso 1 4 e calc R . .
H12B H -0.0077 0.8414 0.1972 0.080 Uiso 1 4 e calc R . .
C13 C -0.1328(3) 0.80491(14) 0.3008(3) 0.0789(7) Uani 1 4 e d . . .
H13A H -0.2056 0.7802 0.2358 0.080 Uiso 1 4 e calc R . .
H13B H -0.1542 0.8598 0.3026 0.080 Uiso 1 4 e calc R . .
C14 C -0.1259(3) 0.77000(15) 0.4370(2) 0.0824(7) Uani 1 4 e d . . .
H14A H -0.0549 0.7318 0.4591 0.080 Uiso 1 4 e calc R . .
H14B H -0.1036 0.8111 0.5027 0.080 Uiso 1 4 e calc R . .
C15 C -0.2520(3) 0.73185(17) 0.4445(3) 0.0895(8) Uani 1 4 e d . . .
H15A H -0.3228 0.7701 0.4225 0.080 Uiso 1 4 e calc R . .
H15B H -0.2416 0.7154 0.5350 0.080 Uiso 1 4 e calc R . .
C16 C -0.2934(2) 0.66161(16) 0.3539(3) 0.0777(7) Uani 1 4 e d . . .
H16A H -0.3023 0.6779 0.2636 0.080 Uiso 1 4 e calc R . .
H16B H -0.3800 0.6443 0.3586 0.080 Uiso 1 4 e calc R . .
C17 C -0.1974(2) 0.59258(13) 0.3859(2) 0.0608(5) Uani 1 4 e d . . .
H17A H -0.1132 0.6110 0.4423 0.080 Uiso 1 4 e calc R . .
H17B H -0.2322 0.5549 0.4364 0.080 Uiso 1 4 e calc R . .
C18 C -0.17163(19) 0.55115(11) 0.26819(19) 0.0541(4) Uani 1 4 e d . . .
H18A H -0.2572 0.5347 0.2093 0.080 Uiso 1 4 e calc R . .
O18 O -0.09159(19) 0.48393(9) 0.30726(18) 0.0799(5) Uani 1 4 e d . . .
H18 H -0.122(3) 0.4603(15) 0.359(3) 0.080 Uiso 1 4 e d . . .
C19 C -0.1338(3) 0.6605(2) -0.1624(2) 0.0998(10) Uani 1 4 e d . . .
H19A H -0.0861 0.6379 -0.2190 0.080 Uiso 1 4 e calc R . .
H19B H -0.1733 0.7087 -0.1999 0.080 Uiso 1 4 e calc R . .
H19C H -0.2021 0.6253 -0.1539 0.080 Uiso 1 4 e calc R . .
C20 C 0.3549(2) 0.52442(12) 0.06603(18) 0.0578(5) Uani 1 4 e d . . .
H20A H 0.4430 0.5442 0.0768 0.080 Uiso 1 4 e calc R . .
H20B H 0.2962 0.5455 -0.0133 0.080 Uiso 1 4 e calc R . .
H20C H 0.3558 0.4686 0.0599 0.080 Uiso 1 4 e calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.3786(19) . ?
N1 C2 1.3795(19) . ?
N1 C7 1.4735(18) . ?
C2 O2 1.2172(18) . ?
C2 N3 1.3736(19) . ?
N3 C4 1.378(2) . ?
N3 H3 0.85(3) . ?
C4 O4 1.2287(18) . ?
C4 C5 1.447(2) . ?
C5 C6 1.339(2) . ?
C5 C20 1.494(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.539(2) . ?
C7 C11 1.545(2) . ?
C7 H7 0.9800 . ?
C8 O9 1.434(2) . ?
C8 C18 1.534(2) . ?
C8 H8 0.9800 . ?
O9 C10 1.407(2) . ?
C10 O10 1.405(2) . ?
C10 C11 1.526(3) . ?
C10 H10 0.9800 . ?
O10 C19 1.414(3) . ?
C11 C12 1.532(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.505(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.536(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.497(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.517(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O18 1.418(2) . ?
C18 H18A 0.9800 . ?
O18 H18 0.82(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
