Information card for entry 4125173

Structure parameters

• Formula: C22 H24 N2 O2
• Calculated formula: C22 H24 N2 O2
• SMILES: O=C1CCCC(=C1)[C@H]1[C@H](C(=O)Nc2c3ncccc3ccc2)C(C)(C)C1
• Title of publication: Enantioselective Total Synthesis of (+)-Psiguadial B.
• Authors of publication: Chapman, Lauren M.; Beck, Jordan C.; Wu, Linglin; Reisman, Sarah E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9803 - 9806
• a: 6.3942 ± 0.0005 Å
• b: 11.6678 ± 0.0009 Å
• c: 24.848 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1853.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 119.98 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No