Information card for entry 4119410

Structure parameters

• Formula: C11 H10 N0 O2
• Calculated formula: C9.14286 H16 N1.14286 O1.71429
• SMILES: O(N1C(CCCC1(C)C)(C)C)[C@H]1[C@@H](N(=O)=O)[C@H]2C[C@@H]1CC2
• Title of publication: Efficient and Stereoselective Nitration of Mono- and Disubstituted Olefins with AgNO2 and TEMPO
• Authors of publication: Soham Maity; Srimanta Manna; Sujoy Rana; Togati Naveen; Arijit Mallick; Debabrata Maiti
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3355 - 3358
• a: 8.0513 ± 0.0004 Å
• b: 10.417 ± 0.0006 Å
• c: 19.4576 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1631.92 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 21 1 1
• Hall space group symbol: P 2xa
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No