Information card for entry 7152195

Structure parameters

• Formula: C22 H33 N O2
• Calculated formula: C22 H33 N O2
• SMILES: O[C@@H]1[C@@]23CC[C@@H]4[C@]5(CCC[C@]4([C@@H]2C[C@H](CC3)C1=C)CN(C5)C(=O)C)C.O[C@H]1[C@]23CC[C@H]4[C@@]5(CCC[C@@]4([C@H]2C[C@@H](CC3)C1=C)CN(C5)C(=O)C)C
• Title of publication: Oxidative dearomatization/intramolecular Diels-Alder cycloaddition cascade for the syntheses of (±)-atisine and (±)-isoazitine.
• Authors of publication: Liu, Xiao-Yu; Cheng, Hang; Li, Xiao-Huan; Chen, Qiao-Hong; Xu, Liang; Wang, Feng-Peng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1411 - 1417
• a: 8.4693 ± 0.0008 Å
• b: 19.713 ± 0.003 Å
• c: 22.265 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3717.3 ± 0.7 ų
• Cell temperature: 291.15 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No