Information card for entry 4020602

Structure parameters

• Formula: C21 H23 N O8
• Calculated formula: C21 H23 N O8
• SMILES: Oc1c(c2ccccc2cc1)[C@@H]([NH3+])c1ccccc1.O[C@@H](C(=O)O)[C@@H](O)C(=O)[O-].O
• Title of publication: An Efficient Kinetic Resolution of Racemic Betti Base Based on an Enantioselective N,O-Deketalization
• Authors of publication: Yanmei Dong; Rui Li; Jun Lu; Xuenong Xu; Xinyan Wang; Yuefei Hu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8617 - 8620
• a: 7.687 ± 0.007 Å
• b: 7.876 ± 0.002 Å
• c: 16.673 ± 0.003 Å
• α: 90 ± 0.02°
• β: 90 ± 0.04°
• γ: 90 ± 0.04°
• Cell volume: 1009.4 ± 1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No