Information card for entry 1508323

Structure parameters

• Formula: C28 H27 N O2
• Calculated formula: C28 H27 N O2
• SMILES: O(c1c(OC)c2C[C@@H]3[C@H]4C(=N[C@@](C3)(C[C@H]4c2cc1)c1ccccc1)c1ccccc1)C.O(c1c(OC)c2C[C@H]3[C@@H]4C(=N[C@](C3)(C[C@@H]4c2cc1)c1ccccc1)c1ccccc1)C
• 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: 10.9299 ± 0.0018 Å
• b: 11.1414 ± 0.0018 Å
• c: 18.327 ± 0.003 Å
• α: 90°
• β: 102.618 ± 0.003°
• γ: 90°
• Cell volume: 2177.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.095
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No