Information card for entry 4101194

Structure parameters

• Formula: C13 H9 Cl N2 O
• Calculated formula: C13 H9 Cl N2 O
• SMILES: Cl[C@H](C[C@]1(C(=O)c2c(C1)cccc2)C#N)C#N
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• a: 10.334 ± 0.003 Å
• b: 6.0435 ± 0.0017 Å
• c: 10.356 ± 0.003 Å
• α: 90°
• β: 115.723 ± 0.005°
• γ: 90°
• Cell volume: 582.7 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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