Information card for entry 2021790

Structure parameters

• Common name: 1mo
• Chemical name: (2<i>S</i>)-Methyl (<i>Z</i>)-5-(2-<i>tert</i>-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: O=C(OC)[C@H]1NC(=C(\C#N)C(=O)OC(C)(C)C)\CC1
• Title of publication: Absolute structure of the chiral pyrrolidine derivative (2S)-methyl (Z)-5-(2-tert-butoxy-1-cyano-2-oxoethylidene)pyrrolidine-2-carboxylate, a compound with low resonant scattering
• Authors of publication: Wang, Ai; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• a: 7.347 ± 0.004 Å
• b: 10.197 ± 0.006 Å
• c: 18.477 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes