Information card for entry 7115780

Structure parameters

• Formula: C28 H37 N3 O
• Calculated formula: C28 H37 N3 O
• SMILES: O=C1N(c2c(C(C)C)cccc2C(C)C)C(C(N1C(C)C)=NC(C)C)=Cc1ccccc1
• Title of publication: Alkaline earth catalysis for the 100% atom-efficient three component assembly of imidazolidin-2-ones
• Authors of publication: Merle Arrowsmith; William M. S. Shepherd; Michael S. Hill; Gabriele Kociok-Kohn
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12676
• a: 9.6521 ± 0.0002 Å
• b: 10.7206 ± 0.0003 Å
• c: 12.8289 ± 0.0004 Å
• α: 101.305 ± 0.0011°
• β: 99.6262 ± 0.0012°
• γ: 97.8647 ± 0.0015°
• Cell volume: 1263.5 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No