Information card for entry 7127536

Structure parameters

• Formula: C29 H21 N O3 S
• Calculated formula: C29 H21 N O3 S
• SMILES: S(=O)(=O)(n1c2c(c3c1c1c(c4c(cccc4)CC3=O)cccc1)cccc2)c1ccc(cc1)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: 17.1953 ± 0.0003 Å
• b: 11.2998 ± 0.0003 Å
• c: 23.4679 ± 0.0005 Å
• α: 90°
• β: 99.631 ± 0.001°
• γ: 90°
• Cell volume: 4495.63 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No