Information card for entry 1519588

Structure parameters

• Formula: C18 H23 N O6
• Calculated formula: C18 H23 N O6
• SMILES: C1(=O)[C@H](CC)[C@H](CO)OC(=O)CC(=O)OC[C@@H](Cc2ccccc2)N1
• Title of publication: 3-benzyl-6-ethyl-7-(hydroxymethyl)-1,8-dioxa-4-azacycloundecane-5,9,11-trione
• Authors of publication: Marson, Charles M.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2004
• Pages of publication: 892
• a: 8.713 ± 0.004 Å
• b: 6.582 ± 0.004 Å
• c: 15.739 ± 0.007 Å
• α: 90°
• β: 101.7 ± 0.05°
• γ: 90°
• Cell volume: 883.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No