Information card for entry 7155441

Structure parameters

• Formula: C10 H8 N2 O3
• Calculated formula: C10 H8 N2 O3
• SMILES: c12CCCc3c1c(c(cc3)N(=O)=O)on2
• Title of publication: Revisiting secondary interactions in neighboring group participation, exemplified by reactivity changes of iminylium intermediates.
• Authors of publication: Ning, Yingtang; Fukuda, Tomoya; Ikeda, Hirotaka; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1381 - 1392
• a: 19.17 ± 0.003 Å
• b: 5.9569 ± 0.001 Å
• c: 7.7612 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 886.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No