(2R*,4R*,7S*,10R*,12R*)-3,11,13,15-Tetra-oxa-penta-cyclo-[5.5.3.0(1,7).0(2,4).0(10,12)]penta-deca-5,8-dien-14-one.
Mehta, Goverdhan; Sen, Saikat; Kumar, C. S. Ananda; Acta crystallographica. Section E, Structure reports online 69 (2013) o1504–5; doi:10.1107/S1600536813023817

data_2311185
_publ_section_title
;
 (2R*,4R*,7S*,10R*,12R*)-3,11,13,15-Tetra-oxa-penta-cyclo-[5.5.3.0(1,7).0(2,4).0(10,12)]penta-deca-5,8-dien-14-one.
;
_journal_coeditor_code           IS5298
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              o1504
_journal_page_last               5
_journal_paper_doi               10.1107/S1600536813023817
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C11 H8 O5'
_chemical_formula_moiety         'C11 H8 O5'
_chemical_formula_structural     'C11 H8 O5'
_chemical_formula_sum            'C11 H8 O5'
_chemical_formula_weight         220.17
_chemical_name_systematic
(2<i>R</i>*,4<i>R</i>*,7<i>S</i>*,10<i>R</i>*,12<i>R</i>*)-3,11,13,15-Tetraoxapentacyclo[5.5.3.0^1,7^.0^2,4^.0^10,12^]pentadeca-5,8-dien-14-one
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.301(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.170(3)
_cell_length_b                   7.809(3)
_cell_length_c                   16.357(6)
_cell_measurement_reflns_used    2221
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.89
_cell_volume                     914.3(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6504
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0604P)^2^+0.6586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                1319
_reflns_number_total             1691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5298sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311185