Information card for entry 4020777

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: O(c1c(cccc1)C(=C(/O)C)/C(=O)NC)C
• Title of publication: Functionalized Spiro- and Fused-Ring Heterocycles via Oxidative Demetalation of Cyclohexadienyl Ruthenium Complexes
• Authors of publication: F. Christopher Pigge; John J. Coniglio; Nigam P. Rath
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 1161 - 1168
• a: 10.4813 ± 0.0006 Å
• b: 11.9342 ± 0.0007 Å
• c: 9.7556 ± 0.0005 Å
• α: 90°
• β: 106.066 ± 0.004°
• γ: 90°
• Cell volume: 1172.63 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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