Total synthesis and biological evaluation of seven new anti-inflammatory oxacyclododecindione-type macrolactones.
Weber, Carina; Vierengel, Nina; Walter, Thorsten; Behrendt, Torsten; Lucas, Tobias; Erkel, Gerhard; Opatz, Till; Organic & biomolecular chemistry 18 (2020) 5906–5917; doi:10.1039/d0ob00958j

data_7157585
_publ_section_title
;
 Total synthesis and biological evaluation of seven new anti-inflammatory
 oxacyclododecindione-type macrolactones.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5906
_journal_page_last               5917
_journal_paper_doi               10.1039/d0ob00958j
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C34 H38 O5'
_chemical_formula_sum            'C34 H38 O5'
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_chemical_name_systematic
(E)-11,13-bis(benzyloxy)-9-ethyl-4,5,5-trimethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
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_cell_measurement_temperature    120(2)
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_cell_volume                     2927.3(4)
_computing_cell_refinement       'STOE X-AREA'
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_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      ' 130 frames, detector distance = 80 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.048
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.079
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_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+8.5380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00958j2.cif
_cod_data_source_block           23
_cod_depositor_comments
;Adding full bibliography for 7157584--7157586.cif.

 Adding full bibliography for 7157584--7157586.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7157585
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              99959