Information card for entry 4021311

Structure parameters

• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: O1c2nc3c(c(OC)c2c2c(C1)cccc2)CCC3
• Title of publication: Biradicals/Zwitterions from Thermolysis of Enyne-Isocyanates. Application to the Synthesis of 2(1H)-Pyridones, Benzofuro[3,2-c]pyridin-1(2H)-ones, 2,5-Dihydro-1H-pyrido[4,3-b]indol-1-ones, and Related Compounds.
• Authors of publication: Hongbin Li; Hua Yang; Jeffrey L. Petersen; Kung K. Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2004
• Journal volume: 69
• Pages of publication: 4500 - 4508
• a: 12.228 ± 0.001 Å
• b: 13.924 ± 0.001 Å
• c: 14.838 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.103
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No