Information card for entry 4115313

Structure parameters

• Formula: C18 H26 Cl4 N2 O6
• Calculated formula: C18 H26 Cl4 N2 O6
• SMILES: [C@@]12(CC[C@@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC.C(Cl)Cl.C(Cl)Cl
• 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: 17.978 ± 0.0005 Å
• b: 12.391 ± 0.0006 Å
• c: 10.333 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2301.8 ± 0.2 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No