Information card for entry 4022716

Structure parameters

• Formula: C48 H60 O6
• Calculated formula: C48 H60 O6
• SMILES: o1c2c3cc(cc2Cc2c(O)c(cc(c2)C(C)(C)C)Cc2c4O[C@@]5(C=C([C@H](c1c3)C5=O)C(C)(C)C)Cc4cc(c2)C(C)(C)C)C(C)(C)C.O(C(=O)C)CC.o1c2c3cc(cc2Cc2c(O)c(cc(c2)C(C)(C)C)Cc2c4O[C@]5(C=C([C@@H](c1c3)C5=O)C(C)(C)C)Cc4cc(c2)C(C)(C)C)C(C)(C)C.O(C(=O)C)CC
• Title of publication: Photochemical Rearrangement of Calix[4]arene-Derived Bis(spirodienones): Formation of a New Macrocycle
• Authors of publication: Ramavarma Luxmi Varma; Viswanathan Bhagavathy Ganga; Eringathodi Suresh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1017 - 1019
• a: 8.9925 ± 0.0014 Å
• b: 14.746 ± 0.002 Å
• c: 17.638 ± 0.003 Å
• α: 78.435 ± 0.003°
• β: 83.065 ± 0.003°
• γ: 74.484 ± 0.002°
• Cell volume: 2202.2 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No