(3<i>S</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-2-Oxohexahydrofuro[3,2-<i>b</i>]furan-3,6-diyl dibenzoate
Piccialli, Vincenzo; Oliviero, Giorgia; Zaccaria, Sabrina; Centore, Roberto; Tuzi, Angela; Acta Crystallographica Section E 69 (2013) o1494–o1495; doi:10.1107/S160053681302391X

data_2238691
_publ_section_title
;
 (3<i>S</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-2-Oxohexahydrofuro[3,2-<i>b</i>]furan-3,6-diyl
 dibenzoate
;
_journal_coeditor_code           ZP2007
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1494
_journal_page_last               o1495
_journal_paper_doi               10.1107/S160053681302391X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H16 O7'
_chemical_formula_moiety         'C20 H16 O7'
_chemical_formula_sum            'C20 H16 O7'
_chemical_formula_weight         368.33
_chemical_name_systematic
'(3<i>S</i>,3a<i>S</i>,6<i>R</i>,6a<i>R</i>)-2-Oxohexahydrofuro[3,2-<i>b</i>]furan-3,6-diyl dibenzoate'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4870(7)
_cell_length_b                   10.2050(14)
_cell_length_c                   22.232(2)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.328
_cell_measurement_theta_min      3.752
_cell_volume                     1698.6(3)
_computing_cell_refinement
'<i>DIRAX/LSQ</i> (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1999)'
_computing_data_reduction
;
<i>EvalCCD</i> (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8078
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0383P)^2^+0.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1797
_reflns_number_total             2108
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zp2007.cif
_cod_data_source_block           I
_cod_database_code               2238691