Information card for entry 7152590

Structure parameters

• Common name: sbudh01
• Formula: C8 H11 N O5
• Calculated formula: C8 H11 N O5
• SMILES: O=C1NC(O)(C(=C1CO)CO)C(=O)C
• Title of publication: Novel ring chemistry of vitamin B(6) with singlet oxygen and an activated ene: isolated products and identified intermediates suggesting an operable [3 + 2] cycloaddition.
• Authors of publication: Samuel, David; Norrell, Kirsten; Hilmey, David G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7278 - 7281
• a: 8.157 ± 0.0006 Å
• b: 10.1367 ± 0.0007 Å
• c: 10.8698 ± 0.0008 Å
• α: 90°
• β: 101.185 ± 0.001°
• γ: 90°
• Cell volume: 881.7 ± 0.11 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No