Information card for entry 4032192

Structure parameters

• Formula: C17 H18 N2 O3
• Calculated formula: C17 H18 N2 O3
• SMILES: O(Cc1ccccc1)C(=O)N1C(=O)N[C@H]2C[C@@H]3CC[C@]12C=C3
• Title of publication: Synthesis of Enantiopure 1,2-Diaminobicyclo[2.2.2]octane Derivatives, C1-Symmetric Chiral 1,2-Diamines with a Rigid Bicyclic Backbone.
• Authors of publication: Milbeo, Pierre; Moulat, Laure; Didierjean, Claude; Aubert, Emmanuel; Martinez, Jean; Calmès, Monique
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 6.2759 ± 0.0002 Å
• b: 9.9429 ± 0.0003 Å
• c: 23.3483 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1456.95 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0434
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No