Information card for entry 2001317

Structure parameters

• Formula: C17 H16 O3
• Calculated formula: C17 H16 O3
• SMILES: O=C1[C@@]23[C@@]4(C5(OCCO5)[C@H]5[C@H]6[C@@H]4[C@@H]3[C@@H]([C@@H]15)C6)C=CC=C2.O=C1[C@]23[C@]4(C5(OCCO5)[C@@H]5[C@@H]6[C@H]4[C@H]3[C@H]([C@H]15)C6)C=CC=C2
• Title of publication: Structures of two hexacyclic cage diketone monoacetals
• Authors of publication: Coxon, J. M.; Fong, S. T.; Steel, P. J.; Bott, S. G.; Marchand, A. P.; Zope, U. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 1859 - 1862
• a: 21.972 ± 0.002 Å
• b: 9.2992 ± 0.0006 Å
• c: 12.486 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551.2 ± 0.4 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No