Information card for entry 1501855

Structure parameters

• Common name: ABIV-293
• Formula: C17 H18 N2 O2
• Calculated formula: C17 H18 N2 O2
• SMILES: c1ccccc1C1(ON=C(NC1(C)C)c1ccccc1)O
• Title of publication: DAST-mediated cyclization of α,α-disubstituted-α-acylaminoketones: efficient and divergent synthesis of unprecedented heterocycles.
• Authors of publication: Bigot, Aurélien; Blythe, Judith; Pandya, Chirag; Wagner, Trixie; Loiseleur, Olivier
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 192 - 195
• a: 8.782 ± 0.004 Å
• b: 19.177 ± 0.008 Å
• c: 9.362 ± 0.004 Å
• α: 90°
• β: 113.9 ± 0.02°
• γ: 90°
• Cell volume: 1441.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No