Information card for entry 4034968

Structure parameters

• Chemical name: 3-chloro-5-methoxy-1-methyl-4-phenyl-1,5-dihydro-2H-pyrrol-2-one
• Formula: C12 H12 Cl N O2
• Calculated formula: C12 H12 Cl N O2
• SMILES: ClC1=C(C(OC)N(C1=O)C)c1ccccc1
• Title of publication: Synthesis of Highly Substituted 3-Pyrrolin-2-ones from N,N-Disubstituted α-Amino Acids.
• Authors of publication: Samper Barceló, Víctor; Bienz, Stefan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2734 - 2743
• a: 10.1854 ± 0.0001 Å
• b: 7.0105 ± 0.0001 Å
• c: 31.6018 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2256.52 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No