Information card for entry 4024314

Structure parameters

• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: C123C(C=CC(C=C1)=NOC)(OCCO2)OCCO3
• Title of publication: On the Structure of 5-Nitrosotropolone
• Authors of publication: Ai Ito; Hideaki Muratake; Koichi Shudo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1275 - 1281
• a: 12.4729 ± 0.0013 Å
• b: 6.9341 ± 0.0007 Å
• c: 14.2423 ± 0.0015 Å
• α: 90°
• β: 108.414 ± 0.002°
• γ: 90°
• Cell volume: 1168.7 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0475
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No