Information card for entry 2005112

Structure parameters

• Formula: C24 H24 O5
• Calculated formula: C24 H24 O5
• SMILES: COC(=O)[C@@H]1[C@H]2CC[C@@](/C1=C(c1ccccc1)/Oc1ccccc1)(CC2=O)OC.COC(=O)[C@H]1[C@@H]2CC[C@](/C1=C(c1ccccc1)/Oc1ccccc1)(CC2=O)OC
• Title of publication: A Multichromophoric Bicyclo[2.2.2]octenone and a Photorearranged Ester Derivative
• Authors of publication: Mostafa, G.; Ray, S.; Singh, R.; Lahiri, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1747 - 1750
• a: 6.63 ± 0.003 Å
• b: 21.78 ± 0.006 Å
• c: 14.759 ± 0.005 Å
• α: 90°
• β: 98.35 ± 0.03°
• γ: 90°
• Cell volume: 2108.6 ± 1.3 ų
• Cell temperature: 300 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 significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 1.274
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No