Information card for entry 2005304

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C1[C@@H]2[C@]3(C)[C@@H]4[C@@]51C=CC=C[C@@]15C(=O)[C@H]2[C@@H]([C@H]41)C3.O=C1[C@H]2[C@@]3(C)[C@H]4[C@]51C=CC=C[C@]15C(=O)[C@@H]2[C@H]([C@@H]41)C3
• Title of publication: Two Methylated Hexacyclic Cage Diketones
• Authors of publication: Linetsky, M.; Zaragoza, F.; Bott, S. G.; Marchand, A. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2061 - 2063
• a: 6.7134 ± 0.0008 Å
• b: 9.8931 ± 0.0009 Å
• c: 17.485 ± 0.001 Å
• α: 90°
• β: 92.101 ± 0.008°
• γ: 90°
• Cell volume: 1160.51 ± 0.19 ų
• Cell temperature: 294 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0416
• Goodness-of-fit parameter for significantly intense reflections: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No