Information card for entry 4101193

Structure parameters

• Formula: C17 H17 Cl2 N O3
• Calculated formula: C17 H17 Cl2 N O3
• SMILES: Clc1ccc2C(=O)[C@@](Cc2c1)(C[C@@H](Cl)C#N)C(=O)OC(C)(C)C
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 6.3692 ± 0.0015 Å
• b: 11.781 ± 0.003 Å
• c: 23.498 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No