Information card for entry 4021176

Structure parameters

• Common name: (1R,2S)-1-aminobenz[f]indan-2-ol, (S)-2-(4-isobutylphenyl)propionic acid
• Formula: C26 H31 N O3
• Calculated formula: C26 H30 N O3
• SMILES: O[C@@H]1[C@H]([NH3+])c2c(cc3c(cccc3)c2)C1.O=C([O-])[C@H](c1ccc(cc1)CC(C)C)C
• Title of publication: Rational Design of CH/π Interaction Sites in a Basic Resolving Agent
• Authors of publication: Yuka Kobayashi; Toshie Kurasawa; Kazushi Kinbara; Kazuhiko Saigo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 7436 - 7441
• a: 10.04 ± 0.02 Å
• b: 6.261 ± 0.01 Å
• c: 17.58 ± 0.03 Å
• α: 90°
• β: 95.48 ± 0.02°
• γ: 90°
• Cell volume: 1100 ± 3.4 ų
• Cell temperature: 123 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