Information card for entry 4027796

Structure parameters

• Formula: C29 H34 N4 O9
• Calculated formula: C29 H34 N4 O9
• SMILES: [C@@]12([C@@H](c3ccccn3)N([C@@H]([C@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)CC(=O)OCC)C(=O)OC.[C@]12([C@H](c3ccccn3)N([C@H]([C@@](CN(C1)CC(=O)OCC)(C2=O)C(=O)OC)c1ccccn1)CC(=O)OCC)C(=O)OC
• Title of publication: Substitution-Assisted Stereochemical Control of Bispidone-Based Ligands
• Authors of publication: Tarik Legdali; Amandine Roux; Carlos Platas-Iglesias; Franck Camerel; Aline M. Nonat; Loïc J. Charbonnière
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 11167 - 11176
• a: 36.2985 ± 0.0006 Å
• b: 34.2014 ± 0.0008 Å
• c: 9.2314 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11460.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No