Information card for entry 7104163

Structure parameters

• Formula: C26 H30 N2 O3 S
• Calculated formula: C26 H30 N2 O3 S
• SMILES: S(=O)(c1c(N(C)C(=O)N(C)c2c(cccc2)[C@@H](O)c2ccccc2)cccc1)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: 8.9041 ± 0.0006 Å
• b: 10.7195 ± 0.0007 Å
• c: 24.62 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2349.9 ± 0.3 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: 0.0285
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0724
• 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