Information card for entry 1569215

Structure parameters

• Chemical name: 5a,5b-diphenyldodecahydrocyclobuta[1,2:3,4]di[7]annulene-1,10-dione
• Formula: C26 H28 O2
• Calculated formula: C26 H28 O2
• SMILES: O=C1[C@H]2[C@H]3[C@]([C@]2(c2ccccc2)CCCC1)(CCCCC3=O)c1ccccc1.O=C1[C@@H]2[C@@H]3[C@@]([C@@]2(c2ccccc2)CCCC1)(CCCCC3=O)c1ccccc1
• Title of publication: Photocatalyzed Dowd-Beckwith radical-polar crossover reaction for the synthesis of medium-sized carbocyclic compounds.
• Authors of publication: Singha, Tushar; Kadam, Ganesh Arjun; Hari, Durga Prasad
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 6930 - 6935
• a: 8.0064 ± 0.0007 Å
• b: 24.8727 ± 0.0017 Å
• c: 10.4677 ± 0.0008 Å
• α: 90°
• β: 110.575 ± 0.003°
• γ: 90°
• Cell volume: 1951.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No