Information card for entry 1517389

Structure parameters

• Formula: C18 H26 O2
• Calculated formula: C18 H26 O2
• SMILES: O=C1C=C[C@]2(C[C@H]([C@H](CCC=C)C[C@@]2(O)C=C)C)CC1.O=C1C=C[C@@]2(C[C@@H]([C@@H](CCC=C)C[C@]2(O)C=C)C)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: 5.9268 ± 0.0006 Å
• b: 33.959 ± 0.004 Å
• c: 7.8335 ± 0.0008 Å
• α: 90°
• β: 105.164 ± 0.0012°
• γ: 90°
• Cell volume: 1521.7 ± 0.3 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: 0.0466
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No