Information card for entry 7152382

Structure parameters

• Formula: C10 H15 N O6
• Calculated formula: C10 H15 N O6
• SMILES: O=C1[C@@H]2OC(O[C@H]2[C@@H](O)[C@@H](N(=O)=O)CC1)(C)C
• Title of publication: Total synthesis of ent-calystegine B4 via nitro-Michael/aldol reaction.
• Authors of publication: Kamimura, Akio; Miyazaki, Koichiro; Suzuki, Shuzo; Ishikawa, Shingo; Uno, Hidemitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 4362 - 4366
• a: 7.4247 ± 0.0007 Å
• b: 9.3395 ± 0.0009 Å
• c: 16.7423 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1160.96 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No