Information card for entry 7127538

Structure parameters

• Formula: C30 H23 N O4 S
• Calculated formula: C30 H23 N O4 S
• SMILES: S(=O)(=O)(n1c2c(c3c1c1c(c4c(CC3=O)cccc4)cccc1)ccc(OC)c2)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: 12.6739 ± 0.0009 Å
• b: 16.317 ± 0.003 Å
• c: 12.1213 ± 0.0013 Å
• α: 90°
• β: 109.725 ± 0.012°
• γ: 90°
• Cell volume: 2359.6 ± 0.6 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1174
• 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