;   () –; doi:10.1107/S2056989024012234

data_1573537
_journal_coeditor_code           OX2011
_journal_paper_doi               10.1107/S2056989024012234
_chemical_formula_iupac          'C38 H48 O11'
_chemical_formula_moiety         'C38 H48 O11'
_chemical_formula_sum            'C38 H48 O11'
_chemical_formula_weight         680.76
_chemical_melting_point_gt       476.5
_chemical_melting_point_lt       478
_chemical_name_systematic
'(+-)-(1<i>SR</i>,5<i>SR</i>,6<i>SR</i>,7<i>SR</i>,10<i>SR</i>,11<i>SR</i>,13<i>SR</i>,14<i>SR</i>,15<i>SR</i>,16<i>RS</i>)-13-Acetoxy-16-benzyloxy-15-hydroxy-7-methoxymethoxy-3-oxo-11,15,18,18-tetramethyl-2,4-dioxatetracyclo[12.3.1.0^1,5^.0^6,11^]octadecan-10-yl benzoate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.304(2)
_cell_angle_beta                 94.004(2)
_cell_angle_gamma                93.651(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6913(7)
_cell_length_b                   11.8313(8)
_cell_length_c                   14.9295(9)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.6799
_cell_measurement_theta_min      2.3364
_cell_volume                     1692.9(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_data_collection
;
<i>APEX4</i> (Bruker, 2021)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2021)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
<i>publCif</i> (Westrip, 2010) and <i>PLATON</i> (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT2019</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15750
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.6809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3577
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2011.cif
_cod_data_source_block           B
_cod_database_code               1573537
_shelx_res_checksum              11254