Information card for entry 1506000

Structure parameters

• Formula: C36 H31 N3 O
• Calculated formula: C36 H31 N3 O
• SMILES: O=C1N(C[C@@H](N1c1ccccc1)[C@@H](C)c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccccc1.O=C1N(C[C@H](N1c1ccccc1)[C@H](C)c1ccc(N=C(c2ccccc2)c2ccccc2)cc1)c1ccccc1
• Title of publication: A new synthesis of imidazolidin-2-ones via Pd-catalyzed carboamination of N-allylureas.
• Authors of publication: Fritz, Jonathan A.; Nakhla, Josephine S.; Wolfe, John P.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2531 - 2534
• a: 11.551 ± 0.003 Å
• b: 17.594 ± 0.004 Å
• c: 13.979 ± 0.003 Å
• α: 90°
• β: 99.739 ± 0.003°
• γ: 90°
• Cell volume: 2800 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No