#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010359.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_2010359
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  96
_journal_page_last  98
_publ_section_title
;
5-Ethyl-2'-deoxycytidine, C~11~H~17~N~3~O~4~
;
loop_
_publ_author_name
  'Napper, Scott'
  'Stuart, Allan L.'
  'Kumar, Sashi V.P.'
  'Gupta, V. Sagar '
  'Delbaere, Louis T.J.'
_chemical_name_common  EtdCyd
_chemical_formula_moiety  'C11 H17 N3 O4 '
_chemical_formula_sum  'C11 H17 N3 O4 '
_chemical_formula_weight  255.27
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2+x,1/2-y,-z
  -x,1/2+y,1/2-z
  1/2-x,-y,1/2+z
_cell_length_a  4.600(3)
_cell_length_b  10.0410(10)
_cell_length_c  24.8350(3)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  1147.1(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  '123'
_exptl_crystal_density_diffrn  1.478
_diffrn_ambient_temperature  '-150 C'
_refine_ls_R_factor_obs  0.054
_refine_ls_wR_factor_obs  0.052
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_type_symbol
  O2 0.5910(9) 0.3677(3) 0.24090(10)
  0.019(2) Ueq ? . O
  O3' 0.5434(9) -0.0846(3) 0.15470(10)
  0.020(2) Ueq ? . O
  O4' 0.5145(9) 0.1900(3) 0.10500(10)
  0.015(2) Ueq ? . O
  O5' 0.2877(9) 0.1723(3) 0.00020(10)
  0.020(2) Ueq ? . O
  N1 0.3061(10) 0.3409(4) 0.1671(2) 0.014(2) Ueq ? . N
  N3 0.2985(11) 0.5399(4) 0.2176(2) 0.016(2) Ueq ? . N
  N4 0.0036(12) 0.7109(4) 0.1951(2) 0.018(2) Ueq ? . N
  C2 0.4042(13) 0.4167(5) 0.2099(2) 0.015(3) Ueq ? . C
  C4 0.0967(13) 0.5874(5) 0.1843(2) 0.014(3) Ueq ? . C
  C5 -0.0100(13) 0.5144(5) 0.1392(2) 0.015(3) Ueq ? . C
  C51 -0.2254(13) 0.5719(5) 0.0992(2) 0.017(3) Ueq ? . C
  C52 -0.0716(15) 0.6589(5) 0.0573(2) 0.027(3) Ueq ? . C
  C6 0.0991(13) 0.3917(5) 0.1325(2) 0.017(3) Ueq ? . C
  C1' 0.4154(12) 0.2044(5) 0.1597(2) 0.012(3) Ueq ? . C
  C2' 0.1906(13) 0.0953(5) 0.1679(2) 0.015(3) Ueq ? . C
  C3' 0.3030(14) -0.0143(5) 0.1316(2) 0.016(3) Ueq ? . C
  C4' 0.4129(13) 0.0638(5) 0.0836(2) 0.013(3) Ueq ? . C
  C5' 0.1815(13) 0.0893(5) 0.0417(2) 0.016(3) Ueq ? . C
  HO3' 0.471 -0.102 0.192 0.030 Uiso ? . H
  HO5' 0.132 0.227 -0.017 0.030 Uiso ? . H
  HN4A -0.177 0.735 0.175 0.027 Uiso ? . H
  HN4B 0.102 0.775 0.220 0.028 Uiso ? . H
  H51A -0.331 0.498 0.081 0.027 Uiso ? . H
  H51B -0.369 0.629 0.119 0.027 Uiso ? . H
  H52A 0.037 0.733 0.075 0.037 Uiso ? . H
  H52B 0.073 0.604 0.037 0.037 Uiso ? . H
  H52C -0.213 0.696 0.031 0.037 Uiso ? . H
  HC1' 0.581 0.187 0.185 0.022 Uiso ? . H
  HC2'A 0.180 0.067 0.206 0.025 Uiso ? . H
  HC2'B -0.007 0.128 0.157 0.025 Uiso ? . H
  HC3' 0.141 -0.075 0.121 0.026 Uiso ? . H
  HC4' 0.576 0.015 0.066 0.023 Uiso ? . H
  HC5'A 0.011 0.132 0.060 0.027 Uiso ? . H
  HC5'B 0.112 0.003 0.026 0.027 Uiso ? . H
  H6 0.029 0.336 0.102 0.027 Uiso ? . H
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
_atom_site_aniso_type_symbol
  O2 0.021(2) 0.018(2) 0.019(2) 0.005(2) -0.003(2) 0.002(2) O
  O3' 0.016(2) 0.020(2) 0.025(2) 0.006(2) 0.001(2) 0.004(2) O
  O4' 0.018(2) 0.015(2) 0.011(2) -0.003(2) -0.002(2) -0.002(2) O
  O5' 0.021(2) 0.024(2) 0.015(2) 0.000(2) -0.002(2) 0.005(2) O
  N1 0.013(3) 0.012(2) 0.016(2) 0.001(2) 0.003(2) -0.001(2) N
  N3 0.018(3) 0.012(2) 0.016(2) 0.001(2) 0.006(2) -0.001(2) N
  N4 0.018(3) 0.015(2) 0.019(2) 0.003(3) -0.004(2) -0.002(2) N
  C2 0.015(3) 0.013(3) 0.017(3) -0.003(3) 0.005(3) 0.001(2) C
  C4 0.011(3) 0.013(3) 0.020(3) 0.000(3) 0.004(3) 0.004(2) C
  C5 0.012(3) 0.014(3) 0.020(3) -0.004(3) 0.004(3) 0.000(2) C
  C51 0.014(3) 0.019(3) 0.018(3) 0.001(3) 0.001(3) 0.004(2) C
  C52 0.037(4) 0.021(3) 0.023(3) -0.001(4) -0.013(3) -0.002(3) C
  C6 0.015(3) 0.019(3) 0.017(3) -0.005(3) -0.004(3) -0.001(2) C
  C1' 0.008(3) 0.013(3) 0.016(2) 0.004(3) 0.003(3) -0.003(2) C
  C2' 0.016(3) 0.014(3) 0.015(2) 0.002(3) 0.002(3) -0.002(2) C
  C3' 0.015(3) 0.016(3) 0.017(2) 0.003(3) 0.000(3) 0.002(2) C
  C4' 0.012(3) 0.011(2) 0.017(2) -0.001(3) 0.003(3) -0.005(2) C
  C5' 0.010(3) 0.018(3) 0.019(3) 0.001(3) 0.003(3) -0.001(2) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O2 C2 ? ? 1.255(7) y
  O3' C3' ? ? 1.432(7) y
  O4' C1' ? ? 1.439(6) y
  O4' C4' ? ? 1.450(6) y
  O5' C5' ? ? 1.413(6) y
  N1 C2 ? ? 1.384(7) y
  N1 C6 ? ? 1.380(7) y
  N1 C1' ? ? 1.471(6) y
  N3 C2 ? ? 1.343(6) y
  N3 C4 ? ? 1.332(7) y
  N4 C4 ? ? 1.339(7) y
  C4 C5 ? ? 1.425(7) y
  C5 C51 ? ? 1.517(8) y
  C5 C6 ? ? 1.341(7) y
  C51 C52 ? ? 1.533(8) y
  C1' C2' ? ? 1.520(8) y
  C2' C3' ? ? 1.514(7) y
  C3' C4' ? ? 1.513(7) y
  C4' C5' ? ? 1.510(8) y