Δ-Keto-acid/hydroxy-lactone isomerization in some lichen depsides, depsidones and diphenyl ethers.
Uriac, Philippe; Ferron, Solenn; Jehan, Philippe; Roisnel, Thierry; Tomasi, Sophie; Organic & biomolecular chemistry 22 (2024) 2264–2270; doi:10.1039/d3ob02026f

data_7159799
_publ_section_title
;
 &#x394;-Keto-acid/hydroxy-lactone isomerization in some lichen depsides,
 depsidones and diphenyl ethers.
;
_journal_issue                   11
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2264
_journal_page_last               2270
_journal_paper_doi               10.1039/d3ob02026f
_journal_volume                  22
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H32 O8'
_chemical_formula_sum            'C29 H32 O8'
_chemical_formula_weight         508.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-02-13 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8340(12)
_cell_length_b                   12.7431(9)
_cell_length_c                   27.038(2)
_cell_measurement_reflns_used    7913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4694
_cell_measurement_theta_min      2.2375
_cell_measurement_wavelength     0.710730
_cell_volume                     5111.0(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0433885
_diffrn_orient_matrix_UB_12      0.0017400
_diffrn_orient_matrix_UB_13      -0.0308033
_diffrn_orient_matrix_UB_21      0.0526113
_diffrn_orient_matrix_UB_22      0.0409407
_diffrn_orient_matrix_UB_23      -0.0157653
_diffrn_orient_matrix_UB_31      0.0388287
_diffrn_orient_matrix_UB_32      -0.0535286
_diffrn_orient_matrix_UB_33      -0.0130592
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27684
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.590
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5857
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+6.3571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                5062
_reflns_number_total             5857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ob02026f2.cif
_cod_data_source_block           PU_collatone
_cod_depositor_comments          'Adding full bibliography for 7159799.cif.'
_cod_original_cell_volume        5110.9(7)
_cod_database_code               7159799
_shelx_res_checksum              74160