Information card for entry 1554417

Structure parameters

• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: N(N=O)(c1cc2oc(=O)cc(c2cc1)C)CC
• Title of publication: Mild dealkylative N-nitrosation of N,N-dialkylaniline derivatives for convenient preparation of photo-triggered and photo-calibrated NO donors
• Authors of publication: Qiu, Shaobing; Guo, Chunlei; Wang, Mingkang; Sun, Zhenglong; Li, Hui; Qian, Xuhong; Yang, Youjun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3206
• a: 11.2278 ± 0.0005 Å
• b: 13.7389 ± 0.0006 Å
• c: 7.4364 ± 0.0003 Å
• α: 90°
• β: 107.173 ± 0.001°
• γ: 90°
• Cell volume: 1095.98 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No