Information card for entry 4027256

Structure parameters

• Formula: C14 H17 N3 O5
• Calculated formula: C14 H17 N3 O5
• SMILES: O([C@H]1[C@@H](N=N#N)[C@@H](O)[C@@H]2OCO[C@H]1[C@H]2O)Cc1ccccc1.O([C@@H]1[C@H](N=N#N)[C@H](O)[C@H]2OCO[C@@H]1[C@@H]2O)Cc1ccccc1
• Title of publication: Synthesis of the Aminocyclitol Units of (-)-Hygromycin A and Methoxyhygromycin from myo-Inositol
• Authors of publication: Bharat P. Gurale; Mysore S. Shashidhar; Rajesh G. Gonnade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5801 - 5807
• a: 10.2239 ± 0.0008 Å
• b: 10.7231 ± 0.0009 Å
• c: 15.4953 ± 0.0013 Å
• α: 91.714 ± 0.001°
• β: 103.39 ± 0.001°
• γ: 117.764 ± 0.001°
• Cell volume: 1443.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No