Information card for entry 7152591

Structure parameters

• Common name: sbudh02
• Formula: C13 H13 D3 N2 O5
• Calculated formula: C13 H13 D3 N2 O5
• SMILES: O=C1N(C(=O)[C@@H]2[C@H]1[C@@]1(N([2H])[C@H]2C(=C(C1=O)CO[2H])CO[2H])C)C.O=C1N(C(=O)[C@H]2[C@@H]1[C@]1(N([2H])[C@@H]2C(=C(C1=O)CO[2H])CO[2H])C)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: 7.8267 ± 0.0006 Å
• b: 11.7766 ± 0.0008 Å
• c: 26.1425 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2409.6 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No