Information card for entry 7204334

Structure parameters

• Formula: C7 H12 N4 O5
• Calculated formula: C7 H12 N4 O5
• SMILES: O1[C@](N=N#N)([C@@H](O)[C@H](O)[C@H]1CO)C(=O)NC
• Title of publication: Complex tetrahydrofurans from carbohydrate lactones: THF amino acids as building blocks for unnatural biopolymers
• Authors of publication: Daniel D. Long; Martin D. Smith; Angeles Martín; Joseph R. Wheatley; David G. Watkin; Mattaius Müller; George W. J. Fleet
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1982 - 1998
• a: 7.147 ± 0.001 Å
• b: 6.349 ± 0.001 Å
• c: 11.384 ± 0.001 Å
• α: 90°
• β: 106.03 ± 0.02°
• γ: 90°
• Cell volume: 496.48 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections included in the refinement: 0.023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9856
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No