1,2,3-Tri-<i>O</i>-acetyl-5-deoxy-<small>D</small>-ribofuranose
Tang, Wen-Jian; Lin, Zhi-Cai; Tang, Min-Fang; Li, Jun; Acta Crystallographica Section E 66 (2010) o3107–; doi:10.1107/S160053681004482X

data_2228551
_publ_section_title
;
 1,2,3-Tri-<i>O</i>-acetyl-5-deoxy-<small>D</small>-ribofuranose
;
_journal_coeditor_code           SI2303
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3107
_journal_paper_doi               10.1107/S160053681004482X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H16 O7'
_chemical_formula_moiety         'C11 H16 O7'
_chemical_formula_sum            'C11 H16 O7'
_chemical_formula_weight         260.24
_chemical_name_systematic
;
1,2,3-Tri-<i>O</i>-acetyl-5-deoxy-D-ribofuranose
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.592(2)
_cell_length_b                   8.505(2)
_cell_length_c                   20.445(2)
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.593
_cell_measurement_theta_min      2.594
_cell_volume                     1320.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5470
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.126
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w = 1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.2525P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                848
_reflns_number_total             1368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2303.cif
_cod_data_source_block           I
_cod_database_code               2228551
_cod_database_fobs_code          2228551