3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose
Zhang, Qiurong; Chen, Xuebin; Zhu, Nan; Jiang, Tengfei; Liu, Hongmin; Acta Crystallographica Section E 67 (2011) o1800–; doi:10.1107/S1600536811024317

data_2230797
_publ_section_title
;
 3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene-\a-<small>D</small>-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose
;
_journal_coeditor_code           LW2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1800
_journal_paper_doi               10.1107/S1600536811024317
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H22 O8'
_chemical_formula_moiety         'C23 H22 O8'
_chemical_formula_sum            'C23 H22 O8'
_chemical_formula_weight         426.41
_chemical_melting_point_gt       459
_chemical_melting_point_lt       460
_chemical_name_systematic
;
3,5-Di-<i>O</i>-benzoyl-1,2-<i>O</i>-isopropylidene-
\a-D-<i>ribo</i>-hexos-3-ulo-1,4:3,6-difuranose
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.05837(10)
_cell_length_b                   8.33827(14)
_cell_length_c                   40.9992(7)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.2586
_cell_measurement_theta_min      3.2311
_cell_volume                     2071.13(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and PLATON (Spek, 2009)
;
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.0
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10556
_diffrn_reflns_theta_full        72.41
_diffrn_reflns_theta_max         72.2586
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.1182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2335
_reflns_number_total             2421
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lw2067.cif
_cod_data_source_block           I
_cod_database_code               2230797
_cod_database_fobs_code          2230797