Information card for entry 4027254

Structure parameters

• Formula: C29 H31 N3 O6
• Calculated formula: C29 H31 N3 O6
• SMILES: O([C@H]1C(N=N#N)[C@@H](OCc2ccccc2)[C@@H]2OCO[C@H]1C2OCc1ccc(OC)cc1)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: 9.3727 ± 0.0019 Å
• b: 10.02 ± 0.002 Å
• c: 15.193 ± 0.003 Å
• α: 102.788 ± 0.004°
• β: 104.677 ± 0.003°
• γ: 99.305 ± 0.004°
• Cell volume: 1309.7 ± 0.5 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: 0.0865
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1576
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No