Information card for entry 1519388

Structure parameters

• Formula: C27 H25 N5 O2
• Calculated formula: C27 H25 N5 O2
• SMILES: O=C1N2[C@@H](C(=O)N([C@H]1Cc1ccccc1)C)C[C@]1(N=Nc3ccccc3)[C@H]2Nc2c1cccc2
• Title of publication: Enantioselective and diastereoselective azo-coupling/iminium-cyclizations: a unified strategy for the total syntheses of (−)-psychotriasine and (+)-pestalazine B
• Authors of publication: Li, Qi; Xia, Tingting; Yao, Licheng; Deng, Haiteng; Liao, Xuebin
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3599
• a: 11.295 ± 0.005 Å
• b: 12.39 ± 0.004 Å
• c: 16.088 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.4 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0602
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No