Information card for entry 7159220

Structure parameters

• Formula: C27 H26 N2 O S
• Calculated formula: C27 H26 N2 O S
• SMILES: S(/C=C1\C=C(Nc2ccc(c(c2)C)C)C(=O)N1c1cc(c(cc1)C)C)c1ccccc1
• Title of publication: Access to thiionized-, selenolized-, and alkylated 5-alkylidene 3-pyrrolin-2-one derivatives <i>via</i> a regioselective oxidative annulation reaction.
• Authors of publication: Liu, Donghan; Song, Siyu; Chen, Longkun; Zhang, Mingshuai; Liu, Zhuoyuan; Lu, Xihang; Huang, Jiuzhong; Yu, Fuchao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2596 - 2602
• a: 11.2145 ± 0.0017 Å
• b: 22.855 ± 0.004 Å
• c: 9.3203 ± 0.0014 Å
• α: 90°
• β: 105.549 ± 0.003°
• γ: 90°
• Cell volume: 2301.4 ± 0.6 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No