Information card for entry 7152194

Structure parameters

• Formula: C20 H25 N3 O3
• Calculated formula: C20 H25 N3 O3
• SMILES: O=N(=O)c1c(N2[C@@H]([C@@H]3[C@H](C2)[C@@H]2C=C[C@H]3C2)C(=O)NC(C)(C)C)cccc1
• Title of publication: Stereoselective synthesis of N-aryl proline amides by biotransformation-Ugi-Smiles sequence.
• Authors of publication: Znabet, Anass; Blanken, Sara; Janssen, Elwin; de Kanter, Frans J. J.; Helliwell, Madeleine; Turner, Nicholas J.; Ruijter, Eelco; Orru, Romano V. A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 941 - 944
• a: 9.681 ± 0.003 Å
• b: 12.864 ± 0.004 Å
• c: 14.899 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.5 ± 1 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: 0.0711
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No