Information card for entry 7154527

Structure parameters

• Formula: C38 H50 N2 O6
• Calculated formula: C38 H50 N2 O6
• SMILES: COc1ccc(cc1)N1C(=O)C2=CCOCCCCCCC[C@@H]3C(=CCOCCCCCCC[C@H]12)C(=O)N3c1ccc(cc1)OC.COc1ccc(cc1)N1C(=O)C2=CCOCCCCCCC[C@H]3C(=CCOCCCCCCC[C@@H]12)C(=O)N3c1ccc(cc1)OC
• 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: 8.744 ± 0.0003 Å
• b: 10.4501 ± 0.0004 Å
• c: 20.1688 ± 0.0006 Å
• α: 100.027 ± 0.003°
• β: 98.395 ± 0.003°
• γ: 104.657 ± 0.003°
• Cell volume: 1720.44 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 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: 0.0451
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No