Information card for entry 1505430

Structure parameters

• Formula: C28 H40 O4
• Calculated formula: C28 H40 O4
• SMILES: COC1=C[C@]2(C(=O)C(=C1)CCCCCC[C@]1(C)C=C(C=C(CCCCCC2)C1=O)OC)C
• Title of publication: Intramolecular cyclohexadienone annulations of Fischer carbene complexes: model studies for the synthesis of Phomactins.
• Authors of publication: Huang, Jie; Wang, Huan; Wu, Chunrui; Wulff, William D.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 2799 - 2802
• a: 12.336 ± 0.003 Å
• b: 11.201 ± 0.002 Å
• c: 18.593 ± 0.004 Å
• α: 90°
• β: 99.52 ± 0.03°
• γ: 90°
• Cell volume: 2533.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No