Information card for entry 4115312

Structure parameters

• Formula: C22 H28 N2 O6
• Calculated formula: C22 H28 N2 O6
• SMILES: [C@]12(CC[C@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC.c1ccccc1
• Title of publication: The Bicyclic N,N'-Diacylaminal: A New Motif for Molecular Self-Assembly
• Authors of publication: Robert B. Grossman; Kazuyuki Hattori; Sean Parkin; Brian O. Patrick; Melissa A. Varner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13686 - 13687
• a: 8.9703 ± 0.0004 Å
• b: 9.8733 ± 0.0004 Å
• c: 23.6934 ± 0.001 Å
• α: 90°
• β: 90.215 ± 0.002°
• γ: 90°
• Cell volume: 2098.43 ± 0.15 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No