Information card for entry 1517387

Structure parameters

• Formula: C13 H18 O2
• Calculated formula: C13 H18 O2
• SMILES: O=C1[C@@H]2[C@H]3[C@H](C(=O)CC[C@H]3CCC2)CC1.O=C1[C@H]2[C@@H]3[C@@H](C(=O)CC[C@@H]3CCC2)CC1
• Title of publication: Investigations into an Anionic Oxy-Cope/Transannular Conjugate Addition Approach to 7,20-Diisocyanoadociane.
• Authors of publication: Roosen, Philipp C.; Vanderwal, Christopher D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4368
• a: 7.4167 ± 0.0005 Å
• b: 8.783 ± 0.0006 Å
• c: 9.1296 ± 0.0007 Å
• α: 104.251 ± 0.0008°
• β: 98.7965 ± 0.0008°
• γ: 110.147 ± 0.0007°
• Cell volume: 522.34 ± 0.06 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No