Information card for entry 4021106

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O[C@@H]1[C@@H](N(CC1)C(=O)OC)c1ccccc1.O[C@H]1[C@H](N(CC1)C(=O)OC)c1ccccc1
• Title of publication: Electroreductive Intramolecular Coupling of Aromatic β- and γ-Imino Esters: A New Synthetic Method for N-Alkoxycarbonyl-2-aryl-3-ones and cis-2-Aryl-3-ols of Pyrrolidines and Piperidines
• Authors of publication: Naoki Kise; Kengo Ohya; Kie Arimoto; Yutaka Yamashita; Yuuki Hirano; Tadahiro Ono; Nasuo Ueda
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 7710 - 7719
• a: 13.831 ± 0.002 Å
• b: 8.845 ± 0.001 Å
• c: 13.595 ± 0.002 Å
• α: 90°
• β: 42.811 ± 0.004°
• γ: 90°
• Cell volume: 1130.2 ± 0.2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No