Information card for entry 4026561

Structure parameters

• Common name: c450-2
• Formula: C13 H17 N O7
• Calculated formula: C13 H17 N O7
• SMILES: O=C1N2[C@](CO[C@@]2(C)C(=O)C)(C[C@@H]1C(=O)OC)C(=O)OC
• Title of publication: A Domino Michael/Dieckmann Process as an Entry to α-(Hydroxymethyl)glutamic Acid
• Authors of publication: Carlos Aydillo; Gonzalo Jiménez-Osés; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina; María M. Zurbano
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6990 - 6996
• a: 7.2387 ± 0.0003 Å
• b: 8.1145 ± 0.0004 Å
• c: 23.705 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.39 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No