Synthesis and application of 3,4,7,8-tetrakis-exo-methylenecycloocta-1,5-diene as a versatile Diels-Alder diene: synthesis of V-shaped cyclooctatetraene fused acenes.
Gadigennavar, Savita; Sankararaman, Sethuraman; Organic & biomolecular chemistry 18 (2020) 6738–6744; doi:10.1039/d0ob01544j

data_7157659
_publ_section_title
;
 Synthesis and application of
 3,4,7,8-tetrakis-exo-methylenecycloocta-1,5-diene as a versatile
 Diels-Alder diene: synthesis of V-shaped cyclooctatetraene fused acenes.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6738
_journal_page_last               6744
_journal_paper_doi               10.1039/d0ob01544j
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C32 H26 N2 O4'
_chemical_formula_sum            'C32 H26 N2 O4'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_measurement_device_type  'Bruker axs kappa apex2 Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
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_exptl_crystal_size_max          0.250
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_refine_ls_extinction_coef       0.0054(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1077
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_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^)+(0.0720P)^2^+0.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3264
_reflns_number_total             5837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob01544j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7157657--7157659.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157659
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              23384