Information card for entry 7107190

Structure parameters

• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: c1(c(cccc1)OC)N1C(=O)C2(CC2)C1C
• Title of publication: Regiospecific B-lactam ring-opening/recyclization reactions of N-aryl-3-spirocyclic-B-lactams catalyzed by a Lewis-Bronsted acids combined superacid catalyst system: a new entry to 3-spirocyclicquinolin-4(1H)-ones
• Authors of publication: Yinqiao Hu; Xiaolan Fu; Badru-Deen Barry; Xihe Bi; Dewen Dong
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 690
• a: 7.981 ± 0.003 Å
• b: 8.782 ± 0.005 Å
• c: 9.476 ± 0.005 Å
• α: 111.031 ± 0.007°
• β: 104.521 ± 0.006°
• γ: 99.324 ± 0.006°
• Cell volume: 576.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No