Information card for entry 7100974

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: c1(=O)cccc(cc1)NC(=O)OC(C)(C)C
• Title of publication: Ring Expansion of Sulfur Substituted p-Quinamines: Regiospecific Synthesis of 4-Aminotropones
• Authors of publication: Carreno M. Carmen; Maria Ribagorda; M. Jesus Sanz-Cuesta
• Journal of publication: Chemical Communications
• Year of publication: 2005
• a: 8.8846 ± 0.0001 Å
• b: 12.7624 ± 0.0002 Å
• c: 10.195 ± 0.0002 Å
• α: 90°
• β: 100.703 ± 0.001°
• γ: 90°
• Cell volume: 1135.89 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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