Information card for entry 7129505

Structure parameters

• Common name: LM-no lo se_150K
• Formula: C17 H21 N3 O
• Calculated formula: C17 H21 N3 O
• SMILES: c1ccccc1N[C@H]1CC[C@@H]([C@H]1C(=O)c1nccn1C)C
• Title of publication: Asymmetric synthesis of cyclic β-amino carbonyl derivatives by a formal [3 + 2] photocycloaddition
• Authors of publication: Mollari, Leonardo; Valle-Amores, Miguel A.; Martínez-Gualda, Ana M.; Marzo, Leyre; Fraile, Alberto; Aleman, José
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.0084 ± 0.0005 Å
• b: 11.0369 ± 0.0006 Å
• c: 13.369 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1476.76 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No