Information card for entry 1508327

Structure parameters

• Formula: C28 H28 O4
• Calculated formula: C28 H28 O4
• SMILES: c1ccc(C(=O)CC(c2ccc(c(c2CC=C)OC)OC)CC(=O)c2ccccc2)cc1
• Title of publication: NH(4)OAc Promoted Cyclocondensation of 3-(o-Allylphenyl)pentane-1,5-diones: Synthesis of Tetracyclic Benzofused 1-Azahomoisotwistanes.
• Authors of publication: Chang, Meng-Yang; Wu, Ming-Hao; Tai, Hang-Yi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3936 - 3939
• a: 19.434 ± 0.0008 Å
• b: 10.8561 ± 0.0004 Å
• c: 11.237 ± 0.0004 Å
• α: 90°
• β: 105.689 ± 0.001°
• γ: 90°
• Cell volume: 2282.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No