Information card for entry 7104162

Structure parameters

• Formula: C20 H24 N2 O3 S
• Calculated formula: C20 H24 N2 O3 S
• SMILES: S(=O)(c1ccccc1N(C)C(=O)N(C)c1c(cccc1)C=O)C(C)(C)C
• Title of publication: Relaying stereochemistry through aromatic ureas: 1,9 and 1,15 remote stereocontrol.
• Authors of publication: Clayden, Jonathan; Pickworth, Mark; Jones, Lyn H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 5
• Pages of publication: 547 - 549
• a: 9.9463 ± 0.0005 Å
• b: 13.5838 ± 0.0007 Å
• c: 14.0922 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.98 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No