Information card for entry 4515218

Structure parameters

• Formula: C8 H13 N O4
• Calculated formula: C8 H13 N O4
• SMILES: [C@H]1(CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)C)O
• Title of publication: Catalytic Conversion of a Chitin-Derived Sugar Alcohol to an Amide-Containing Isosorbide Analog
• Authors of publication: Sagawa, Takuya; Kobayashi, Hirokazu; Murata, Chinatsu; Shichibu, Yukatsu; Konishi, Katsuaki; Fukuoka, Atsushi
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 14883
• a: 6.217 ± 0.002 Å
• b: 7.746 ± 0.003 Å
• c: 9.321 ± 0.003 Å
• α: 90°
• β: 109.041 ± 0.005°
• γ: 90°
• Cell volume: 424.3 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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 all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No