Information card for entry 7154526

Structure parameters

• Formula: C19 H25 N O3
• Calculated formula: C19 H25 N O3
• SMILES: COc1ccc(cc1)N1C(=O)C2=CCOCCCCCCCC12
• Title of publication: Ring closing metathesis reactions of α-methylene-β-lactams: application to the synthesis of a simplified phyllostictine analogue with herbicidal activity.
• Authors of publication: Coe, Samuel; Pereira, Nicole; Geden, Joanna V.; Clarkson, Guy J.; Fox, David J.; Napier, Richard M.; Neve, Paul; Shipman, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 7655 - 7663
• a: 6.2083 ± 0.0002 Å
• b: 12.6788 ± 0.0005 Å
• c: 21.052 ± 0.0009 Å
• α: 90°
• β: 91.476 ± 0.003°
• γ: 90°
• Cell volume: 1656.53 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No