Information card for entry 4102391

Structure parameters

• Formula: C16 H18 Br N O4
• Calculated formula: C16 H18 Br N O4
• SMILES: Brc1ccc(cc1)C1=NC(=O)[C@@](O1)(C)[C@@H](OC(=O)C)C(C)C
• Title of publication: Direct Asymmetric Aldol Reaction of 5H-Oxazol-4-ones with Aldehydes Catalyzed by Chiral Guanidines
• Authors of publication: Tomonori Misaki; Gouta Takimoto; Takashi Sugimura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 6286 - 6287
• a: 7.4681 ± 0.0017 Å
• b: 12.7255 ± 0.0016 Å
• c: 17.4475 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.1 ± 0.5 ų
• Cell temperature: 292.1 K
• Ambient diffraction temperature: 292.1 K
• Number of distinct elements: 5
• 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: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No