3-β-<small>D</small>-Ribofuranosyl-6,7-dihydro-9<i>H</i>-thiazolo[3,2-<i>a</i>]purin-9-one hydrate
Liaw, Yen-Chywan; Wang, Andrew H.-J.; Lin, Guo-Sen; Chern, Ji-Wang; Acta Crystallographica Section C 50 (1994) 734–736; doi:10.1107/S0108270193011850

data_2009727
_publ_contact_author
;
  Yen-Chywan Liaw
  Institute of Molecular Biology
  Academia Sinica, Nankang
  Taipei, Taiwan 11529
  Republic of China
;
_publ_section_title
;3-\b-<small>D</small>-Ribofuranosyl-6,7-dihydro-9<i>H</i>-thiazolo[3,2-<i>a</i>]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-\b-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       '\w/2\q 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
'F~c~^*^ = kF~c~[1 + 0.001\cF~c~^2^\l^3^/sin(2\q)]^-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