Information card for entry 4034969

Structure parameters

• Chemical name: 3-chloro-5-methoxy-1-methyl-4-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
• Formula: C10 H10 Cl N O2 S
• Calculated formula: C10 H10 Cl N O2 S
• SMILES: ClC1=C(C(OC)N(C)C1=O)c1sccc1
• 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: 10.2094 ± 0.0002 Å
• b: 14.5436 ± 0.0002 Å
• c: 7.83158 ± 0.00019 Å
• α: 90°
• β: 109.471 ± 0.002°
• γ: 90°
• Cell volume: 1096.34 ± 0.04 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No