Information card for entry 7117187

Structure parameters

• Chemical name: (3aR,6aS)-5-((S)-4-amino-4-carboxybutanoyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-3-carboxylic acid
• Formula: C11 H16 N3 O7
• Calculated formula: C11 H17 N3 O7
• SMILES: C(=O)([C@H](CCC(=O)N1C[C@@H]2[C@H](C1)C(C(=O)[O-])=NO2)[NH3+])O.O
• Title of publication: Synthesis of unusual isoxazoline containingβandγ-dipeptides as potential glutamate receptor ligands
• Authors of publication: Tamborini, Lucia; Mastronardi, Federica; Dall'Oglio, Federica; De Micheli, Carlo; Nielsen, Birgitte; Lo Presti, Leonardo; Conti, Paola; Pinto, Andrea
• Journal of publication: Med. Chem. Commun.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 1260
• a: 5.438 ± 0.0007 Å
• b: 10.4231 ± 0.0015 Å
• c: 22.933 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1337
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No