Information card for entry 7150439

Structure parameters

• Formula: C12 H19 N3 O4
• Calculated formula: C12 H19 N3 O4
• SMILES: O1C[C@H](NC(=O)OC(C)(C)C)[C@@H]2C1=NN(C(=O)C2)C
• Title of publication: Investigation of a route to ibotenic acid analogues via a reduced pyroglutamate template.
• Authors of publication: Ahmed, Omar; Hitchcock, Peter B.; Young, Douglas W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 1596 - 1603
• a: 5.6733 ± 0.0002 Å
• b: 11.538 ± 0.0009 Å
• c: 21.3149 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1395.24 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No