Information card for entry 4021693

Structure parameters

• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1N([C@H](C=C[C@H]1C)Cc1ccccc1)C
• Title of publication: Stereoselective Synthesis of 3,6-Disubstituted-3,6-dihydropyridin-2-ones as Potential Diketopiperazine Mimetics Using Organocopper-Mediated anti-S~N~2' Reactions and Their Use in the Preparation of Low-Molecule CXCR4 Antagonists
• Authors of publication: Ayumu Niida; Hiroaki Tanigaki; Eriko Inokuchi; Yoshikazu Sasaki; Shinya Oishi; Hiroaki Ohno; Hirokazu Tamamura; Zixuan Wang; Stephen C. Peiper; Kazuo Kitaura; Akira Otaka; Nobutaka Fujii
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3942 - 3951
• a: 8.683 ± 0.002 Å
• b: 10.611 ± 0.002 Å
• c: 12.899 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188.4 ± 0.4 ų
• Cell temperature: 133.2 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 significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No