Information card for entry 7152383

Structure parameters

• Formula: C15 H25 N O6
• Calculated formula: C15 H25 N O6
• SMILES: O1C(O[C@@H]2[C@@H]1[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CCC2=O)(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: 10.8043 ± 0.0004 Å
• b: 5.7743 ± 0.0002 Å
• c: 14.0245 ± 0.0005 Å
• α: 90°
• β: 110.062 ± 0.0018°
• γ: 90°
• Cell volume: 821.86 ± 0.05 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: 0.0341
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No