Information card for entry 1506028

Structure parameters

• Formula: C26 H28 N2 O2
• Calculated formula: C26 H28 N2 O2
• SMILES: O=C1C=CN([C@@H](C1)C#Cc1ccccc1)/C(=N/[C@H](COC)C(C)C)c1ccccc1
• Title of publication: Stereoselective synthesis of pyridinones: application to the synthesis of (-)-barrenazines.
• Authors of publication: Focken, Thilo; Charette, André B
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 2985 - 2988
• a: 9.9053 ± 0.0002 Å
• b: 13.1534 ± 0.0003 Å
• c: 17.1989 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.82 ± 0.09 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: 0.0284
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No