Information card for entry 7128392

Structure parameters

• Formula: C15 H18 O
• Calculated formula: C15 H18 O
• SMILES: O[C@@]([C@@H]1[C@H](C1)c1ccccc1)(C#C)C(C)C.O[C@]([C@H]1[C@@H](C1)c1ccccc1)(C#C)C(C)C
• Title of publication: Decarboxylation-triggered homo-Nazarov cyclization of cyclic enol carbonates catalyzed by rhenium complex.
• Authors of publication: Kimaru, Natsuki; Komatsuki, Keiichi; Saito, Kodai; Yamada, Tohru
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 50
• Pages of publication: 6133 - 6136
• a: 20.086 ± 0.0005 Å
• b: 10.8034 ± 0.0003 Å
• c: 12.6109 ± 0.0004 Å
• α: 90°
• β: 106.226 ± 0.001°
• γ: 90°
• Cell volume: 2627.52 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No