#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/97/2009727.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_2009727
loop_
_publ_author_name
'Liaw, Yen-Chywan'
'Wang, Andrew H.-J.'
'Lin, Guo-Sen'
'Chern, Ji-Wang'
_publ_contact_author
;
  Yen-Chywan Liaw
  Institute of Molecular Biology
  Academia Sinica, Nankang
  Taipei, Taiwan 11529
  Republic of China
;
_publ_section_title
;3-β-<small>D</small>-Ribofuranosyl-6,7-dihydro-9H-thiazolo[3,2-a]purin-9-one
 hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               736
_journal_paper_doi               10.1107/S0108270193011850
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C12 H14 N4 O5 S , H2 O'
_chemical_formula_sum            'C12 H16 N4 O6 S'
_chemical_formula_weight         344.34
_chemical_name_systematic
;
 3-β-D-Ribofuranosyl-6,7-dihydro-9H-thiazolo[3,2-a]purin-9-one
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.096(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9635(4)
_cell_length_b                   21.935(2)
_cell_length_c                   6.7924(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      25
_cell_volume                     725.69(10)
_computing_cell_refinement       'Rigaku AFC5 software'
_computing_data_collection       'Rigaku AFC5 software'
_computing_data_reduction        'NRCVAX (Gabe, Lee & Le Page, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-93 & NRCVAX'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R/RU300'
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1253
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       '\c = 0.0081(10)'
_refine_ls_extinction_method
'Fc^*^ = kFc[1 + 0.001\cFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_obs          0.0222
_refine_ls_shift/esd_max         0.059
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0459P)^2^ + 0.1009P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          1102
_reflns_number_total             1114
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oh1058.cif
_cod_data_source_block           az101
_cod_original_cell_volume        725.68(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009727
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
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S 0.85196(15) 0.65872(3) 0.23980(10) 0.0389(2) Uani d . 1 . S
N1 1.1254(5) 0.59994(10) 0.0108(4) 0.0308(5) Uani d . 1 . N
C2 1.0496(5) 0.65745(14) 0.0539(4) 0.0291(6) Uani d . 1 . C
N3 1.1093(5) 0.70757(11) -0.0337(4) 0.0317(5) Uani d . 1 . N
C4 1.2524(5) 0.69581(13) -0.1813(4) 0.0284(6) Uani d . 1 . C
C5 1.3471(5) 0.63969(13) -0.2328(4) 0.0321(6) Uani d . 1 . C
C6 1.2819(6) 0.58606(14) -0.1334(4) 0.0345(6) Uani d . 1 . C
O6 1.3423(5) 0.53263(10) -0.1608(3) 0.0487(6) Uani d . 1 . O
N7 1.4933(5) 0.64608(12) -0.3854(4) 0.0393(6) Uani d . 1 . N
C8 1.4826(6) 0.70456(15) -0.4239(4) 0.0357(7) Uani d . 1 . C
N9 1.3378(4) 0.73700(11) -0.3056(3) 0.0305(5) Uani d . 1 . N
C10 1.0104(8) 0.55108(15) 0.1183(5) 0.0396(7) Uani d . 1 . C
C11 0.9275(8) 0.5788(2) 0.2989(5) 0.0452(8) Uani d . 1 . C
C1' 1.2927(5) 0.80261(13) -0.3169(4) 0.0272(6) Uani d . 1 . C
C2' 0.9935(5) 0.82235(13) -0.3328(4) 0.0262(6) Uani d . 1 . C
O2' 0.8287(4) 0.81575(10) -0.5246(3) 0.0355(5) Uani d . 1 . O
C3' 1.0289(5) 0.88725(13) -0.2526(4) 0.0296(6) Uani d . 1 . C
O3' 1.0669(5) 0.92870(10) -0.4063(3) 0.0391(5) Uani d . 1 . O
C4' 1.2956(6) 0.88370(13) -0.0947(4) 0.0314(6) Uani d . 1 . C
O4' 1.4349(4) 0.82882(9) -0.1376(3) 0.0337(5) Uani d . 1 . O
C5' 1.2592(7) 0.8800(2) 0.1203(5) 0.0437(8) Uani d . 1 . C
O5' 1.0797(5) 0.83291(13) 0.1536(3) 0.0483(6) Uani d . 1 . O
O 0.5568(5) 0.97957(12) 0.5118(4) 0.0463(6) Uani d . 1 . O
H8 1.565(6) 0.7235(15) -0.526(5) 0.029(8) Uiso d . 1 . H
H10A 1.143(9) 0.524(2) 0.148(7) 0.059(12) Uiso d . 1 . H
H10B 0.849(8) 0.5350(19) 0.024(6) 0.051(10) Uiso d . 1 . H
H11A 0.775(8) 0.5614(19) 0.339(6) 0.051(10) Uiso d . 1 . H
H11B 1.080(9) 0.579(2) 0.421(7) 0.068(12) Uiso d . 1 . H
H1' 1.351(5) 0.8162(14) -0.429(4) 0.018(6) Uiso d . 1 . H
H2' 0.914(5) 0.7988(13) -0.244(4) 0.016(6) Uiso d . 1 . H
H2O' 0.915(7) 0.8284(18) -0.603(6) 0.038(9) Uiso d . 1 . H
H3' 0.879(6) 0.9027(12) -0.188(4) 0.020(7) Uiso d . 1 . H
H3O' 0.916(9) 0.943(2) -0.457(6) 0.058(12) Uiso d . 1 . H
H4' 1.402(5) 0.9167(15) -0.111(4) 0.020(6) Uiso d . 1 . H
H5'A 1.190(9) 0.917(2) 0.170(7) 0.063(12) Uiso d . 1 . H
H5'B 1.432(8) 0.8780(19) 0.211(6) 0.049(9) Uiso d . 1 . H
H5O' 1.109(11) 0.798(3) 0.113(8) 0.087(17) Uiso d . 1 . H
H1 0.541(7) 0.9988(18) 0.410(6) 0.036(9) Uiso d . 1 . H
H2 0.402(12) 0.963(3) 0.519(8) 0.080(16) Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 5 1
1 8 -1
1 6 0
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
C2 S C11 91.36(15) yes
C2 N1 C6 124.5(2) yes
C2 N1 C10 114.6(2) yes
C6 N1 C10 120.7(2) yes
N3 C2 N1 125.6(2) yes
N3 C2 S 121.6(2) yes
N1 C2 S 112.8(2) yes
C2 N3 C4 111.8(2) yes
N9 C4 N3 127.0(3) yes
N9 C4 C5 105.8(2) yes
N3 C4 C5 127.2(3) yes
N7 C5 C4 110.6(2) yes
N7 C5 C6 129.7(3) yes
C4 C5 C6 119.7(2) yes
O6 C6 N1 119.8(3) yes
O6 C6 C5 129.0(3) yes
N1 C6 C5 111.1(3) yes
C8 N7 C5 104.0(2) yes
N7 C8 N9 113.3(3) yes
C4 N9 C8 106.2(2) yes
C4 N9 C1' 128.8(2) yes
C8 N9 C1' 125.0(2) yes
N1 C10 C11 107.7(3) yes
C10 C11 S 106.7(2) yes
O4' C1' N9 108.2(2) yes
O4' C1' C2' 105.3(2) yes
N9 C1' C2' 114.9(2) yes
O2' C2' C3' 115.7(2) yes
O2' C2' C1' 114.8(2) yes
C3' C2' C1' 101.3(2) yes
O3' C3' C2' 110.9(2) yes
O3' C3' C4' 109.0(2) yes
C2' C3' C4' 103.1(2) yes
O4' C4' C5' 107.6(2) yes
O4' C4' C3' 106.4(2) yes
C5' C4' C3' 115.5(3) yes
C1' O4' C4' 109.6(2) yes
O5' C5' C4' 113.1(3) yes
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
S C2 . 1.742(3) yes
S C11 . 1.821(3) yes
N1 C2 . 1.364(4) yes
N1 C6 . 1.396(4) yes
N1 C10 . 1.473(4) yes
C2 N3 . 1.311(4) yes
N3 C4 . 1.360(4) yes
C4 N9 . 1.359(4) yes
C4 C5 . 1.386(4) yes
C5 N7 . 1.382(4) yes
C5 C6 . 1.424(4) yes
C6 O6 . 1.233(4) yes
N7 C8 . 1.308(4) yes
C8 N9 . 1.375(4) yes
N9 C1' . 1.456(4) yes
C10 C11 . 1.496(5) yes
C1' O4' . 1.407(3) yes
C1' C2' . 1.531(3) yes
C2' O2' . 1.406(3) yes
C2' C3' . 1.522(4) yes
C3' O3' . 1.424(3) yes
C3' C4' . 1.537(4) yes
C4' O4' . 1.446(4) yes
C4' C5' . 1.508(4) yes
C5' O5' . 1.410(4) yes
loop_
_geom_contact_publ_flag
yes
yes
yes
yes
yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21187681
