Information card for entry 7127539

Structure parameters

• Formula: C32 H29 N O5 S
• Calculated formula: C32 H29 N O5 S
• SMILES: S(=O)(=O)(n1c2c(c3c1cc(OC)cc3)C(O)Cc1c(c3c2cccc3)cccc1)c1ccc(cc1)C.O=C(OCC)C
• Title of publication: Palladium(ii) catalysed cascade strategy for the synthesis of dibenzo[5,6:7,8]cycloocta[1,2-b]indol-10-ols/-10(15H)-ones: easy access to 1,3,5,7-cyclooctatetraenes (COTs).
• Authors of publication: De, Sukanya; Jash, Moumita; Chowdhury, Chinmay
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 100
• Pages of publication: 15659 - 15662
• a: 8.748 ± 0.003 Å
• b: 14.05 ± 0.005 Å
• c: 22.585 ± 0.008 Å
• α: 97.243 ± 0.009°
• β: 100.218 ± 0.005°
• γ: 97.968 ± 0.009°
• Cell volume: 2673 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No