Information card for entry 2021791

Structure parameters

• Common name: 1cu
• 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: 7.3731 ± 0.0003 Å
• b: 10.1909 ± 0.0004 Å
• c: 18.4972 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1389.85 ± 0.09 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: 0.0341
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes