Information card for entry 2016190

Structure parameters

• Chemical name: methyl 2-methyl-5-oxo-2-pyrroline-3-carboxylate
• Formula: C7 H9 N O3
• Calculated formula: C7 H9 N O3
• SMILES: O=C1NC(=C(C1)C(=O)OC)C
• Title of publication: Two substituted 2-pyrrolin-5-ones: chains built from a single N—H···O hydrogen bond
• Authors of publication: Zhen-Feng Zhang; Jian-Ge Wang; Si-Qian Wang; Gui-Rong Qu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o565 - o567
• a: 12.377 ± 0.003 Å
• b: 7.562 ± 0.002 Å
• c: 7.88 ± 0.002 Å
• α: 90°
• β: 91.509 ± 0.003°
• γ: 90°
• Cell volume: 737.3 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes