Information card for entry 1564279

Structure parameters

• Formula: C17 H24 N2 O3
• Calculated formula: C17 H24 N2 O3
• SMILES: O=C1N([C@@H](N2[C@H]1C[C@]1(C=C[C@@H](O)C(=C1)C)C2=O)C(C)(C)C)C
• Title of publication: ‘Reverse biomimetic’ synthesis of l-arogenate and its stabilized analogues from l-tyrosine
• Authors of publication: Eagling, Louise; Leonard, Daniel J.; Schwarz, Maria; Urruzuno, Iñaki; Boden, Grace; Wailes, J. Steven; Ward, John W.; Clayden, Jonathan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 5.7444 ± 0.0002 Å
• b: 12.0901 ± 0.0005 Å
• c: 12.1546 ± 0.0006 Å
• α: 90°
• β: 95.471 ± 0.003°
• γ: 90°
• Cell volume: 840.3 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No