Information card for entry 1546079

Structure parameters

• Formula: C25 H24 O2
• Calculated formula: C25 H24 O2
• SMILES: [C@@]12(C(=O)c3ccccc3O2)C[C@@]2([C@@H]3CCc4ccccc4[C@]3(CC=C12)C)C.[C@]12(C(=O)c3ccccc3O2)C[C@]2([C@H]3CCc4ccccc4[C@@]3(CC=C12)C)C
• Title of publication: Synthetic Study of Phainanoids. Highly Diastereoselective Construction of the 4,5-Spirocycle via Palladium-Catalyzed Intramolecular Alkenylation.
• Authors of publication: Xie, Jiaxin; Wang, Jianchun; Dong, Guangbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 3017 - 3020
• a: 7.611 ± 0.002 Å
• b: 11.49 ± 0.003 Å
• c: 11.506 ± 0.003 Å
• α: 105.352 ± 0.009°
• β: 94.19 ± 0.009°
• γ: 109.278 ± 0.008°
• Cell volume: 901.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No