Information card for entry 4028602

Structure parameters

• Formula: C24 H35 N5 O6
• Calculated formula: C24 H35 N5 O6
• SMILES: [O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[NH2+]1[C@@](CCCC1)(c1n(nnn1)Cc1ccccc1)CC1CCCCC1
• Title of publication: Synthesis of Tetrazole-Derived Organocatalysts via Azido-Ugi Reaction with Cyclic Ketimines
• Authors of publication: Olga I. Shmatova; Valentine G. Nenajdenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9214 - 9222
• a: 7.5027 ± 0.0002 Å
• b: 20.0377 ± 0.0006 Å
• c: 8.6994 ± 0.0003 Å
• α: 90°
• β: 104.153 ± 0.0005°
• γ: 90°
• Cell volume: 1268.14 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No