Information card for entry 1517388

Structure parameters

• Formula: C18 H26 O2
• Calculated formula: C18 H26 O2
• SMILES: O=C1CC[C@@H]2C(=O)CC[C@H]3C[C@H]([C@@H]([C@@H]1[C@@H]23)CCC=C)C.O=C1CC[C@H]2C(=O)CC[C@@H]3C[C@@H]([C@H]([C@H]1[C@H]23)CCC=C)C
• 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: 8.5541 ± 0.0007 Å
• b: 8.9646 ± 0.0008 Å
• c: 20.1698 ± 0.0017 Å
• α: 90°
• β: 101.772 ± 0.0011°
• γ: 90°
• Cell volume: 1514.2 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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 all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No