#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002941.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_2002941
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year           1995
_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
'Scott Napper'
'Allan L. Stuart'
'Sashi V. P. Kumar'
'V. Sagar Gupta'
'Louis T. J. Delbaere'
_chemical_formula_moiety    	'C11 H17 N3 O4 '
_chemical_formula_sum            'C11 H17 N3 O4'
_[local]_cod_chemical_formula_sum_orig 'C11 H17 N3 O4 '
_chemical_formula_weight    	255.27
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
_symmetry_space_group_name_H-M    	'P 21 21 21'
_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
_exptl_crystal_density_diffrn    	1.478
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	'Molybdenum K\a'
_diffrn_radiation_wavelength    	0.70930
_cell_measurement_reflns_used    	24
_cell_measurement_theta_min    	10.00
_cell_measurement_theta_max    	12.50
_exptl_absorpt_coefficient_mu    	0.11
_cell_measurement_temperature    	'123'
_exptl_crystal_description    	'Flat plate'
_exptl_crystal_size_max    	0.45
_exptl_crystal_size_mid    	0.15
_exptl_crystal_size_min    	0.08
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colorless'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F)+0.0007F^2^]'
_refine_ls_shift/esd_max    	0.000
_refine_diff_density_max    	0.275
_refine_diff_density_min    	-0.381
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	none
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    C ? 'International Tables Vol. IV Table 2.2B' 0.002 0.002
    H ? 'International Tables Vol. IV Table 2.2B' 0.000 0.000
    N ? 'International Tables Vol. IV Table 2.2B' 0.004 0.003
    O ? 'International Tables Vol. IV Table 2.2B' 0.008 0.006
##; NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)
##;
##;
##NRCVAX TABLES   (Version of Jan. 94)
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O2 0.5910(9) 0.3677(3) 0.2409(1) 0.019(2)
    O3' 0.5434(9) -0.0846(3) 0.1547(1) 0.020(2)
    O4' 0.5145(9) 0.1900(3) 0.1050(1) 0.015(2)
    O5' 0.2877(9) 0.1723(3) 0.0002(1) 0.020(2)
    N1 0.3061(10) 0.3409(4) 0.1671(2) 0.014(2)
    N3 0.2985(11) 0.5399(4) 0.2176(2) 0.016(2)
    N4 0.0036(12) 0.7109(4) 0.1951(2) 0.018(2)
    C2 0.4042(13) 0.4167(5) 0.2099(2) 0.015(3)
    C4 0.0967(13) 0.5874(5) 0.1843(2) 0.014(3)
    C5 -0.0100(13) 0.5144(5) 0.1392(2) 0.015(3)
    C51 -0.2254(13) 0.5719(5) 0.0992(2) 0.017(3)
    C52 -0.0716(15) 0.6589(5) 0.0573(2) 0.027(3)
    C6 0.0991(13) 0.3917(5) 0.1325(2) 0.017(3)
    C1' 0.4154(12) 0.2044(5) 0.1597(2) 0.012(3)
    C2' 0.1906(13) 0.0953(5) 0.1679(2) 0.015(3)
    C3' 0.3030(14) -0.0143(5) 0.1316(2) 0.016(3)
    C4' 0.4129(13) 0.0638(5) 0.0836(2) 0.013(3)
    C5' 0.1815(13) 0.0893(5) 0.0417(2) 0.016(3)
    H3' 0.471 -0.102 0.192 0.030
    H5' 0.132 0.227 -0.017 0.030
    H4A -0.177 0.735 0.175 0.027
    H4B 0.102 0.775 0.220 0.028
    H51A -0.331 0.498 0.081 0.027
    H51B -0.369 0.629 0.119 0.027
    H52A 0.037 0.733 0.075 0.037
    H52B 0.073 0.604 0.037 0.037
    H52C -0.213 0.696 0.031 0.037
    H1' 0.581 0.187 0.185 0.022
    H2'A 0.180 0.067 0.206 0.025
    H2'B -0.007 0.128 0.157 0.025
    H3' 0.141 -0.075 0.121 0.026
    H4' 0.576 0.015 0.066 0.023
    H5'A 0.011 0.132 0.060 0.027
    H5'B 0.112 0.003 0.026 0.027
    H6 0.029 0.336 0.102 0.027
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    O2 0.021(2) 0.005(2) -0.003(2) 0.018(2) 0.002(2) 0.019(2)
    O3' 0.016(2) 0.006(2) 0.001(2) 0.020(2) 0.004(2) 0.025(2)
    O4' 0.018(2) -0.003(2) -0.002(2) 0.015(2) -0.002(2) 0.011(2)
    O5' 0.021(2) 0.000(2) -0.002(2) 0.024(2) 0.005(2) 0.015(2)
    N1 0.013(3) 0.001(2) 0.003(2) 0.012(2) -0.001(2) 0.016(2)
    N3 0.018(3) 0.001(2) 0.006(2) 0.012(2) -0.001(2) 0.016(2)
    N4 0.018(3) 0.003(3) -0.004(2) 0.015(2) -0.002(2) 0.019(2)
    C2 0.015(3) -0.003(3) 0.005(3) 0.013(3) 0.001(2) 0.017(3)
    C4 0.011(3) 0.000(3) 0.004(3) 0.013(3) 0.004(2) 0.020(3)
    C5 0.012(3) -0.004(3) 0.004(3) 0.014(3) 0.000(2) 0.020(3)
    C51 0.014(3) 0.001(3) 0.001(3) 0.019(3) 0.004(2) 0.018(3)
    C52 0.037(4) -0.001(4) -0.013(3) 0.021(3) -0.002(3) 0.023(3)
    C6 0.015(3) -0.005(3) -0.004(3) 0.019(3) -0.001(2) 0.017(3)
    C1' 0.008(3) 0.004(3) 0.003(3) 0.013(3) -0.003(2) 0.016(2)
    C2' 0.016(3) 0.002(3) 0.002(3) 0.014(3) -0.002(2) 0.015(2)
    C3' 0.015(3) 0.003(3) 0.000(3) 0.016(3) 0.002(2) 0.017(2)
    C4' 0.012(3) -0.001(3) 0.003(3) 0.011(2) -0.005(2) 0.017(2)
    C5' 0.010(3) 0.001(3) 0.003(3) 0.018(3) -0.001(2) 0.019(3)
_cod_database_code 2002941