Information card for entry 4022533

Structure parameters

• Formula: C18 H22 O2
• Calculated formula: C18 H22 O2
• SMILES: O(C(=C1CCCCC1)[C@@H]1[C@@H](C1)c1ccccc1)C(=O)C.O(C(=C1CCCCC1)[C@H]1[C@H](C1)c1ccccc1)C(=O)C
• Title of publication: Ruthenium-Catalyzed Cyclopropanation of Alkenes Using Propargylic Carboxylates as Precursors of Vinylcarbenoids
• Authors of publication: Koji Miki; Kouichi Ohe; Sakae Uemura
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8505 - 8513
• a: 15.625 ± 0.0008 Å
• b: 5.9354 ± 0.0003 Å
• c: 17.382 ± 0.001 Å
• α: 90°
• β: 106.929 ± 0.002°
• γ: 90°
• Cell volume: 1542.2 ± 0.1 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.719
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No