Information card for entry 7127535

Structure parameters

• Formula: C29.5 H24 Cl N O3 S
• Calculated formula: C29.5 H24 Cl N O3 S
• SMILES: S(=O)(=O)(n1c2c(c3c1cccc3)C(O)Cc1c(c3c2cccc3)cccc1)c1ccc(cc1)C.ClCCl
• 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: 8.3459 ± 0.0003 Å
• b: 31.8448 ± 0.001 Å
• c: 18.0413 ± 0.0006 Å
• α: 90°
• β: 92.018 ± 0.002°
• γ: 90°
• Cell volume: 4791.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No