Information card for entry 4024106

Structure parameters

• Formula: C10 H17 N3 O5
• Calculated formula: C10 H17 N3 O5
• SMILES: O1[C@@H]2OC(O[C@@H]2[C@H](OC)[C@H]1[C@H](N=N#N)CO)(C)C
• Title of publication: Ring-Modified Analogues and Molecular Dynamics Studies To Probe the Requirements for Fungicidal Activities of Malayamycin A and Its N-Nucleoside Variants
• Authors of publication: Olivier Loiseleur; Dougal Ritson; Mafalda Nina; Patrick Crowley; Trixie Wagner; Stephen Hanessian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 6353 - 6363
• a: 8.083 ± 0.001 Å
• b: 11.4021 ± 0.0013 Å
• c: 14.4056 ± 0.0017 Å
• α: 92.201 ± 0.004°
• β: 90.443 ± 0.004°
• γ: 104.495 ± 0.005°
• Cell volume: 1284.3 ± 0.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No