#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008243.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_2008243
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  391
_journal_page_last  392
_publ_section_title
;
N^4^Anisoylcytidine Dihydrate
;
loop_
_publ_author_name
  'S. Kolappan'
  'T. P. Seshadri'
_chemical_formula_moiety  'C17 H19 N3 O7, 2H2 O'
_chemical_formula_sum  'C17 H23 N3 O9'
_chemical_formula_weight  413.38
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  4.851(2)
_cell_length_b  13.535(3)
_cell_length_c  14.013(5)
_cell_angle_alpha  90.00
_cell_angle_beta  97.280(10)
_cell_angle_gamma  90.00
_cell_volume  912.7(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.504
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.042
_refine_ls_wR_factor_obs  0.117
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.3030(5) 0.4552(2) 0.6724(2) 0.0247(5) Uani d . 1 . N
  C2 0.3279(6) 0.5526(3) 0.7052(2) 0.0269(6) Uani d . 1 . C
  O2 0.1660(5) 0.6165(2) 0.6685(2) 0.0392(6) Uani d . 1 . O
  N3 0.5373(6) 0.5743(2) 0.7765(2) 0.0307(6) Uani d . 1 . N
  C4 0.7003(6) 0.5041(3) 0.8155(2) 0.0273(6) Uani d . 1 . C
  N4 0.9122(5) 0.5392(3) 0.8833(2) 0.0314(6) Uani d . 1 . N
  H4 0.9382(5) 0.6021(3) 0.8836(2) 0.044(12) Uiso calc R 1 . H
  C5 0.6714(7) 0.4044(3) 0.7895(2) 0.0334(7) Uani d . 1 . C
  H5 0.7847(7) 0.3556(3) 0.8203(2) 0.086(19) Uiso calc R 1 . H
  C6 0.4676(7) 0.3831(3) 0.7163(2) 0.0325(7) Uani d . 1 . C
  H6 0.4406(7) 0.3180(3) 0.6961(2) 0.047(12) Uiso calc R 1 . H
  C1' 0.1067(6) 0.4357(3) 0.5842(2) 0.0232(6) Uani d . 1 . C
  H1' -0.0585(6) 0.4775(3) 0.5836(2) 0.022(8) Uiso calc R 1 . H
  C2' 0.2434(6) 0.4536(3) 0.4930(2) 0.0247(6) Uani d . 1 . C
  H2' 0.4373(6) 0.4318(3) 0.5052(2) 0.023(8) Uiso calc R 1 . H
  O2' 0.2400(4) 0.5520(2) 0.4621(2) 0.0309(5) Uani d . 1 . O
  H2'O 0.089(5)  0.5769(15) 0.469(5)  0.09(2)  Uiso calc R 1 . H
  C3' 0.0837(6) 0.3808(3) 0.4222(2) 0.0257(6) Uani d . 1 . C
  H3' 0.1868(6) 0.3646(3) 0.3685(2) 0.019(8) Uiso calc R 1 . H
  O3' -0.1783(5) 0.4239(2) 0.3904(2) 0.0344(5) Uani d . 1 . O
  H3'O -0.258(4)  0.391(2)  0.346(2)  0.054(14) Uiso calc R 1 . H
  C4' 0.0609(5) 0.2927(3) 0.4881(2) 0.0249(6) Uani d . 1 . C
  H4' -0.1067(5) 0.2550(3) 0.4648(2) 0.025(8) Uiso calc R 1 . H
  O4' 0.0291(4) 0.3351 0.5821(2) 0.0277(5) Uani d . 1 . O
  C5' 0.3081(7) 0.2253(3) 0.4944(3) 0.0354(7) Uani d . 1 . C
  H5' 0.3291(7) 0.1995(3) 0.4311(3) 0.041(11) Uiso calc R 1 . H
  H5" 0.4754(7) 0.2615(3) 0.5181(3) 0.029(9) Uiso calc R 1 . H
  O5' 0.2682(5) 0.1461(2) 0.5580(2) 0.0435(6) Uani d . 1 . O
  H5'O 0.410(4)  0.113(2)  0.567(3)  0.050(13) Uiso calc R 1 . H
  C7 1.0852(6) 0.4862(3) 0.9497(2) 0.0289(6) Uani d . 1 . C
  O7 1.0561(5) 0.3977(2) 0.9598(2) 0.0406(6) Uani d . 1 . O
  C8 1.3085(6) 0.5426(3) 1.0081(2) 0.0282(6) Uani d . 1 . C
  C9 1.4963(7) 0.4905(3) 1.0718(2) 0.0336(7) Uani d . 1 . C
  H9 1.4806(7) 0.4221(3) 1.0750(2) 0.061(14) Uiso calc R 1 . H
  C10 1.7080(7) 0.5377(3) 1.1311(2) 0.0348(7) Uani d . 1 . C
  H10 1.8322(7) 0.5014(3) 1.1733(2) 0.057(14) Uiso calc R 1 . H
  C11 1.7316(6) 0.6395(3) 1.1266(2) 0.0307(6) Uani d . 1 . C
  C12 1.5505(8) 0.6926(3) 1.0609(3) 0.0399(8) Uani d . 1 . C
  H12 1.5703(8) 0.7607(3) 1.0562(3) 0.076(18) Uiso calc R 1 . H
  C13 1.3425(7) 0.6450(3) 1.0028(2) 0.0372(7) Uani d . 1 . C
  H13 1.2224(7) 0.6814(3) 0.9592(2) 0.064(15) Uiso calc R 1 . H
  O14 1.9221(5) 0.6935(3) 1.1828(2) 0.0439(6) Uani d . 1 . O
  C15 2.1004(8) 0.6426(4) 1.2550(3) 0.0459(9) Uani d . 1 . C
  H15 2.2251(8) 0.6889(4) 1.2899(3) 0.12(3)  Uiso calc R 1 . H
  H15' 2.2057(8) 0.5939(4) 1.2254(3) 0.14(3)  Uiso calc R 1 . H
  H15" 1.9909(8) 0.6108(4) 1.2985(3) 0.041(11) Uiso calc R 1 . H
  O1W 0.6515(5) 0.2936(2) 0.2439(2) 0.0422(6) Uani d . 1 . O
  O2W 0.1121(6) 0.2875(3) 0.1376(2) 0.0530(7) Uani d . 1 . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N1 0.0236(11) 0.0238(12) 0.0242(11) 0.0010(9) -0.0061(9) -0.0013(9)
  C2 0.0258(13) 0.0243(13) 0.0282(13) 0.0007(12) -0.0055(10) -0.0034(11)
  O2 0.0449(13) 0.0253(11) 0.0412(12) 0.0082(9) -0.0189(10) -0.0050(10)
  N3 0.0315(12) 0.0280(13) 0.0291(12) 0.0016(10) -0.0096(10) -0.0038(10)
  C4 0.0233(13) 0.034(2) 0.0230(13) -0.0031(12) -0.0024(10) 0.0001(11)
  N4 0.0285(13) 0.0284(13) 0.0336(13) -0.0043(10) -0.0103(10) 0.0007(10)
  C5 0.035(2) 0.0277(15) 0.0332(15) 0.0067(13) -0.0134(12) 0.0009(12)
  C6 0.036(2) 0.0242(14) 0.0338(15) 0.0025(13) -0.0108(12) -0.0023(12)
  C1' 0.0191(12) 0.0232(13) 0.0255(13) -0.0026(10) -0.0047(9) -0.0021(10)
  C2' 0.0184(12) 0.0267(14) 0.0276(13) -0.0031(10) -0.0020(9) -0.0003(11)
  O2' 0.0295(11) 0.0255(10) 0.0364(11) -0.0059(9) -0.0006(8) 0.0046(8)
  C3' 0.0208(12) 0.0280(14) 0.0273(13) 0.0004(10) -0.0010(9) -0.0046(11)
  O3' 0.0277(10) 0.0361(11) 0.0351(11) 0.0036(9) -0.0126(8) -0.0050(9)
  C4' 0.0167(13) 0.0238(13) 0.0334(14) -0.0020(10) 0.0002(10) -0.0066(12)
  O4' 0.0285(10) 0.0234(10) 0.0309(10) -0.0048(8) 0.0023(8) -0.0025(8)
  C5' 0.0250(15) 0.0296(15) 0.052(2) 0.0046(12) 0.0067(13) 0.0022(14)
  O5' 0.0331(12) 0.0319(12) 0.065(2) 0.0092(10) 0.0057(11) 0.0088(12)
  C7 0.0244(14) 0.033(2) 0.0276(14) 0.0013(12) -0.0031(11) -0.0023(12)
  O7 0.0427(13) 0.0295(11) 0.0435(12) 0.0006(10) -0.0182(10) 0.0011(10)
  C8 0.0216(13) 0.031(2) 0.0310(14) -0.0002(12) -0.0015(11) 0.0012(12)
  C9 0.0327(15) 0.0282(15) 0.036(2) -0.0004(13) -0.0095(13) 0.0016(13)
  C10 0.0274(15) 0.038(2) 0.036(2) 0.0008(13) -0.0087(12) 0.0051(13)
  C11 0.0255(14) 0.035(2) 0.0301(15) -0.0052(12) -0.0036(11) 0.0024(12)
  C12 0.045(2) 0.031(2) 0.040(2) -0.0051(14) -0.0100(14) 0.0044(13)
  C13 0.039(2) 0.031(2) 0.036(2) -0.0026(14) -0.0141(13) 0.0064(14)
  O14 0.0456(15) 0.0404(13) 0.0400(13) -0.0107(11) -0.0166(11) 0.0038(10)
  C15 0.038(2) 0.057(2) 0.038(2) -0.008(2) -0.0143(14) 0.002(2)
  O1W 0.0476(14) 0.0322(12) 0.0427(13) -0.0067(11) -0.0099(10) -0.0001(11)
  O2W 0.0414(14) 0.062(2) 0.051(2) -0.0068(13) -0.0108(11) 0.0103(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C6 . 1.358(4) ?
  N1 C2 . 1.397(4) ?
  N1 C1' . 1.485(3) ?
  C2 O2 . 1.235(4) ?
  C2 N3 . 1.363(4) ?
  N3 C4 . 1.311(4) ?
  C4 N4 . 1.392(4) ?
  C4 C5 . 1.400(4) ?
  N4 C7 . 1.374(4) ?
  N4 H4 . 0.86 ?
  C5 C6 . 1.362(4) ?
  C5 H5 . 0.93 ?
  C6 H6 . 0.93 ?
  C1' O4' . 1.412(3) ?
  C1' C2' . 1.532(4) ?
  C1' H1' . 0.98 ?
  C2' O2' . 1.400(4) ?
  C2' C3' . 1.536(4) ?
  C2' H2' . 0.98 ?
  O2' H2'O . 0.82 ?
  C3' O3' . 1.419(4) ?
  C3' C4' . 1.521(4) ?
  C3' H3' . 0.98 ?
  O3' H3'O . 0.82 ?
  C4' O4' . 1.462(3) ?
  C4' C5' . 1.500(4) ?
  C4' H4' . 0.98 ?
  C5' O5' . 1.423(4) ?
  C5' H5' . 0.97 ?
  C5' H5" . 0.97 ?
  O5' H5'O . 0.82 ?
  C7 O7 . 1.216(4) ?
  C7 C8 . 1.484(4) ?
  C8 C9 . 1.386(4) ?
  C8 C13 . 1.398(4) ?
  C9 C10 . 1.392(5) ?
  C9 H9 . 0.93 ?
  C10 C11 . 1.384(5) ?
  C10 H10 . 0.93 ?
  C11 O14 . 1.350(4) ?
  C11 C12 . 1.390(4) ?
  C12 C13 . 1.374(5) ?
  C12 H12 . 0.93 ?
  C13 H13 . 0.93 ?
  O14 C15 . 1.423(4) ?
  C15 H15 . 0.96 ?
  C15 H15' . 0.96 ?
  C15 H15" . 0.96 ?