Information card for entry 1558433

Structure parameters

• Formula: C17.5 H18 N2 O4
• Calculated formula: C17.5 H18 N2 O4
• SMILES: c12ccccc1c1CCN3C(=O)C[C@]([C@@H]3c1[nH]2)([C@@H](CO)O)O.CO.CO
• Title of publication: Natural Product-Derived Chiral Pyrrolidine-2,5-diones, Their Molecular Structures and Conversion to Pharmacologically Important Skeletons.
• Authors of publication: Habel, Deenamma; Nair, Divya S.; Kallingathodi, Zabeera; Mohan, Chithra; Pillai, Sarath M.; Nair, Rani R.; Thomas, Grace; Haleema, Simimole; Gopinath, Chithra; Abdul, Rinshad V.; Fritz, Matthew; Puente, Andrew R.; Johnson, Jordan L.; Polavarapu, Prasad L.; Ibnusaud, Ibrahim
• Journal of publication: Journal of natural products
• Year of publication: 2020
• a: 16.8725 ± 0.0006 Å
• b: 5.1182 ± 0.0002 Å
• c: 17.3866 ± 0.0006 Å
• α: 90°
• β: 92.854 ± 0.002°
• γ: 90°
• Cell volume: 1499.59 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No