Information card for entry 4036078

Structure parameters

• Formula: C19 H15 N3 O3
• Calculated formula: C19 H15 N3 O3
• SMILES: O=C(N)[C@]1(C#N)[C@@H](c2ccccc2)C(=C(c2ccccc2)C1)N(=O)=O.O=C(N)[C@@]1(C#N)[C@H](c2ccccc2)C(=C(c2ccccc2)C1)N(=O)=O
• Title of publication: Diastereo- and enantioselective synthesis of functionalized cyclopentenes containing quaternary chiral center via thiosquaramide-catalyzed cascade Michael/Henry reaction.
• Authors of publication: Chen, Chen; Wei, Ran; Yi, Xing; Gao, Li; Zhang, Min; Liu, Han; Li, Qingshan; Song, Heng; Ban, Shurong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.2656 ± 0.0006 Å
• b: 7.5496 ± 0.0006 Å
• c: 15.542 ± 0.0013 Å
• α: 102.357 ± 0.003°
• β: 96.219 ± 0.003°
• γ: 101.241 ± 0.003°
• Cell volume: 806.71 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 296.96 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No