#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010228.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_2010228
loop_
_publ_author_name
'Li, J.'
'Kumar, S.V.P.'
'Stuart, A.L.'
'Delbaere, L.T.J.'
'Gupta, S.V.'
_publ_section_title
;
 Structure and conformation of 5-hydroxymethyl-2'-deoxycytidine,
 C~10~H~15~N~3~O~5~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1837
_journal_page_last               1839
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C10 H15 N3 O5'
_chemical_formula_sum            'C10 H15 N3 O5'
_chemical_formula_weight         257.3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 93.150(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.0110(4)
_cell_length_b                   13.010(3)
_cell_length_c                   8.9220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287.0(10)
_cell_measurement_theta_max      38.30
_cell_measurement_theta_min      17.04
_cell_volume                     580.77(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0133
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2548
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      1.480
_exptl_crystal_description       rods
_exptl_crystal_size_max          0.925
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.197
_refine_ls_extinction_coef       7.03E-5
_refine_ls_extinction_method     ' Larson (1970)'
_refine_ls_goodness_of_fit_obs   3.274
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1247
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          'see text'
_reflns_number_total             1247
_reflns_observed_criterion       'all data were used in the analysis'
_[local]_cod_data_source_file    st1089.cif
_[local]_cod_data_source_block   st1089_structure_1_of_1
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_cod_original_cell_volume        580.70(10)
_cod_database_code               2010228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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) .0479(3) .8350 .72750(10) 0.0267(4)
C(2) -.1053(4) .9231(2) .7041(2) 0.0295(4)
O(2) -.0613(3) .99680(10) .78910(10) 0.0405(4)
N(3) -.2960(3) .92400(10) .5909(2) 0.0335(4)
C(4) -.3453(4) .8400(2) .5080(2) 0.0302(4)
N(4) -.5383(4) .8458(2) .3990(2) 0.0457(5)
C(5) -.1959(3) .7477(2) .5317(2) 0.0279(4)
C(51) -.2590(4) .6497(2) .4489(2) 0.0328(5)
O(52) -.4859(4) .6053(2) .5148(2) 0.0451(5)
C(6) .0012(3) .7498(2) .6417(2) 0.0275(4)
C(1') .2616(3) .8387(2) .8510(2) 0.0283(4)
C(2') .1485(4) .8271(2) 1.0054(2) 0.0333(5)
C(3') .1826(3) .7123(2) 1.0384(2) 0.0274(4)
O(3') .2085(3) .69410(10) 1.19470(10) 0.0382(4)
C(4') .4343(3) .6862(2) .9579(2) 0.0293(4)
O(4') .4393(2) .75610(10) .83230(10) 0.0314(3)
C(5') .4408(5) .5766(2) .9000(2) 0.0420(6)
O(5') .6643(4) .5565(2) .8140(2) 0.0521(5)
H(41) -.590(6) .795(3) .343(3) .053(8)
H(42) -.612(7) .904(3) .381(4) .058(9)
H(511) -.293(4) .659(2) .340(2) .027(5)
H(512) -.119(7) .605(3) .458(3) .058(8)
H(52) -.548(6) .552(3) .468(3) .055(8)
H(6) .0106(4) .690(2) .663(2) .024(5)
H(1') .350(4) .903(2) .839(2) .019(4)
H(2') .245(6) .868(3) 1.083(3) .047(7)
H(2'') -.025(8) .851(4) 1.008(4) .070(10)
H(3') .028(5) .670(2) .996(3) .026(5)
H(32') .186(6) .635(3) 1.208(3) .050(8)
H(4') .593(4) .701(2) 1.026(2) .024(5)
H(5') .461(8) .530(3) .988(4) .080(10)
H(5'') .253(5) .563(2) .844(3) .044(7)
H(52') .610(5) .577(2) .739(3) .037(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.388(2) yes
N(1) C(6) 1.360(2) yes
N(1) C(1') 1.495(2) yes
C(2) O(2) 1.235(2) yes
C(2) N(3) 1.352(2) yes
N(3) C(4) 1.335(3) yes
C(4) N(4) 1.335(3) yes
C(4) C(5) 1.424(3) yes
C(5) C(51) 1.499(3) yes
C(5) C(6) 1.354(2) yes
C(51) O(52) 1.430(3) yes
C(1') C(2') 1.526(2) yes
C(1') O(4') 1.411(2) yes
C(2') C(3') 1.529(3) yes
C(3') O(3') 1.413(2) yes
C(3') C(4') 1.523(2) yes
C(4') O(4') 1.444(2) yes
C(4') C(5') 1.518(3) yes
C(5') O(5') 1.416(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) C(6) 120.80(10) yes
C(2) N(1) C(1') 116.90(10) yes
C(6) N(1) C(1') 122.30(10) yes
N(1) C(2) O(2) 118.0(2) yes
N(1) C(2) N(3) 118.8(2) yes
O(2) C(2) N(3) 123.1(2) yes
C(2) N(3) C(4) 120.6(2) yes
N(3) C(4) N(4) 117.5(2) yes
N(3) C(4) C(5) 121.9(2) yes
N(4) C(4) C(5) 120.6(2) yes
C(4) C(5) C(51) 123.3(2) yes
C(4) C(5) C(6) 116.6(2) yes
C(51) C(5) C(6) 120.0(2) yes
C(5) C(51) O(52) 107.0(2) yes
N(1) C(6) C(5) 121.3(2) yes
N(1) C(1') C(2') 112.10(10) yes
N(1) C(1') O(4') 108.70(10) yes
C(2') C(1') O(4') 107.40(10) yes
C(1') C(2') C(3') 103.1(2) yes
C(2') C(3') O(3') 110.9(2) yes
C(2') C(3') C(4') 102.3(2) yes
O(3') C(3') C(4') 113.20(10) yes
C(3') C(4') O(4') 106.0(2) yes
C(3') C(4') C(5') 113.8(2) yes
O(4') C(4') C(5') 109.00(10) yes
C(1') O(4') C(4') 110.50(10) yes
C(4') C(5') O(5') 113.0(2) yes
_journal_paper_doi 10.1107/S0108270194001472