Information card for entry 1545977

Structure parameters

• Formula: C33 H36 N2 O6
• Calculated formula: C33 H36 N2 O6
• SMILES: O1C(c2ccccc2)([C@@H](N(C(=O)CCC[C@]2(O)CN(C2=O)Cc2ccc(OC)cc2)C1=O)C(C)C)c1ccccc1
• Title of publication: Stereoselective Synthesis of Tabtoxinine-β-lactam by Using the Vinylogous Mukaiyama Aldol Reaction with Acetate-Type Vinylketene Silyl N,O-Acetal and α-Keto-β-lactam
• Authors of publication: Ejima, Hirotaka; Wakita, Fumihiro; Imamura, Ryo; Kato, Takuya; Hosokawa, Seijiro
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 8.7243 ± 0.0004 Å
• b: 12.504 ± 0.0005 Å
• c: 26.5448 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2895.7 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0518
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No