Information card for entry 7152480

Structure parameters

• Chemical name: tert-butyl 3-(3-(3-(but-3-en-1-yl)-3-(3-(2-(tert-butoxy)-2-oxoethoxy) -5-isopropoxybenzoyl)ureido)-4-isopropoxyphenyl)propanoate
• Formula: C37 H52 N2 O9
• Calculated formula: C37 H52 N2 O9
• SMILES: N(C(=O)N(CCC=C)C(=O)c1cc(OC(C)C)cc(OCC(=O)OC(C)(C)C)c1)c1c(OC(C)C)ccc(c1)CCC(=O)OC(C)(C)C
• Title of publication: Amphiphilic α-helix mimetics based on a benzoylurea scaffold.
• Authors of publication: Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5780 - 5782
• a: 17.8976 ± 0.0004 Å
• b: 11.2875 ± 0.0003 Å
• c: 18.4543 ± 0.0005 Å
• α: 90°
• β: 95.4952 ± 0.0012°
• γ: 90°
• Cell volume: 3710.99 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1212
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No