Information card for entry 7132843

Structure parameters

• Formula: C27 H15 Br O2
• Calculated formula: C27 H15 Br O2
• SMILES: Brc1ccc(OC(=O)c2ccc3Cc4ccc5Cc6c7c(ccc6)c2c3c4c57)cc1
• Title of publication: Strain-induced carbon-carbon bond cleavage of bowl-shaped sumanenone.
• Authors of publication: Nishimoto, Mikey; Uetake, Yuta; Yakiyama, Yumi; Sakurai, Hidehiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 29
• Pages of publication: 3982 - 3985
• a: 17.7637 ± 0.0006 Å
• b: 15.582 ± 0.0005 Å
• c: 7.0233 ± 0.0003 Å
• α: 90°
• β: 95.518 ± 0.003°
• γ: 90°
• Cell volume: 1935 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1339
• Residual factor for significantly intense reflections: 0.1178
• Weighted residual factors for significantly intense reflections: 0.363
• Weighted residual factors for all reflections included in the refinement: 0.389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.68
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No