Information card for entry 4113626

Structure parameters

• Formula: C17 H16 N2 O2
• Calculated formula: C17 H16 N2 O2
• SMILES: O=C1N([C@H](C(=C1)C)[C@@H](O)c1ccccc1)c1ncccc1.O=C1N([C@@H](C(=C1)C)[C@H](O)c1ccccc1)c1ncccc1
• Title of publication: MgI2-Mediated Ring Expansions of Secondary Methylenecyclopropyl Amides
• Authors of publication: Mark Lautens; Wooseok Han; Jack Hung-Chang Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4028 - 4029
• a: 7.4603 ± 0.0001 Å
• b: 18.4567 ± 0.0003 Å
• c: 20.7189 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2852.84 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No