Information card for entry 2017477

Structure parameters

• Chemical name: 2,4,6-triisopropyl-4'-methoxybenzophenone‒ 3,5-diisopropyl-7-(4-methoxyphenyl)-8,8-dimethylbicyclo[4.2.0]octa-1,3,5- trien-7-ol (9/1)
• Formula: C23 H30 O2
• Calculated formula: C23 H29.588 O2
• SMILES: COc1ccc(cc1)C(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Monitoring structural transformations in crystals. 13. On photocyclization in 2,3,4,5,6-pentamethylbenzophenone, 1,3-diphenylbutan-1-one and 2,4,6-triisopropyl-4'-methoxybenzophenone
• Authors of publication: Bakowicz, Julia; Turowska-Tyrk, Ilona
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o29 - o32
• a: 9.2288 ± 0.001 Å
• b: 12.0541 ± 0.0014 Å
• c: 18.821 ± 0.002 Å
• α: 90°
• β: 90.021 ± 0.009°
• γ: 90°
• Cell volume: 2093.7 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1463
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes