Information card for entry 4026560

Structure parameters

• Formula: C15 H19 N O9
• Calculated formula: C15 H19 N O9
• SMILES: O(C(=O)[C@]12N([C@](OC2)(C)C(=O)C)C(=O)[C@@H]([C@H]1C(=O)OC)C(=O)OC)C
• 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: 7.2444 ± 0.0002 Å
• b: 8.4332 ± 0.0003 Å
• c: 27.215 ± 0.0009 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1662.66 ± 0.09 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: 0.0593
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No