Information card for entry 1508328

Structure parameters

• Formula: C28 H27 N O2
• Calculated formula: C28 H27 N O2
• SMILES: O(c1c(OC)c2[C@@H]3[C@H]4C(=N[C@]([C@H]3C)(c3ccccc3)C[C@H]4c2cc1)c1ccccc1)C.O(c1c(OC)c2[C@H]3[C@@H]4C(=N[C@@]([C@@H]3C)(c3ccccc3)C[C@@H]4c2cc1)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: 10.27 ± 0.002 Å
• b: 10.974 ± 0.002 Å
• c: 11.981 ± 0.003 Å
• α: 89.852 ± 0.003°
• β: 64.82 ± 0.003°
• γ: 66.824 ± 0.003°
• Cell volume: 1101.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2344
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No