Information card for entry 1504627

Structure parameters

• Formula: C17 H17 N O4
• Calculated formula: C17 H17 N O4
• SMILES: O=C(N1C(=O)[C@]([C@H](O)c2occc2)(CC1)C)c1ccccc1.O=C(N1C(=O)[C@@]([C@@H](O)c2occc2)(CC1)C)c1ccccc1
• Title of publication: Sc3±catalyzed aldol-type additions of N-benzoylcyclopropanecarboxamides via iodide-mediated ring-opening: stereoselective synthesis of gamma-lactams.
• Authors of publication: Wiedemann, Sean H.; Noda, Hidetoshi; Harada, Shinji; Matsunaga, Shigeki; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1661 - 1664
• a: 11.1675 ± 0.0008 Å
• b: 7.3412 ± 0.0005 Å
• c: 18.1543 ± 0.0015 Å
• α: 90°
• β: 99.426 ± 0.003°
• γ: 90°
• Cell volume: 1468.25 ± 0.19 ų
• Cell temperature: 95.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No