Information card for entry 4026750

Structure parameters

• Chemical name: 6,7-dibenzyloxy-3-oxo-tetrahydro-pyrrolo[1,2-c]oxaza-5-carbonitrile
• Formula: C21 H20 N2 O4
• Calculated formula: C21 H20 N2 O4
• SMILES: O([C@@H]1[C@H]2N(C(=O)OC2)[C@@H]([C@@H]1OCc1ccccc1)C#N)Cc1ccccc1
• Title of publication: Stereoselective Total Synthesis of Aminoiminohexitols via Carbamate Annulation
• Authors of publication: Anna L. Win-Mason; Seino A. K. Jongkees; Stephen G. Withers; Peter C. Tyler; Mattie S. M. Timmer; Bridget L. Stocker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9611 - 9621
• a: 6.9022 ± 0.0002 Å
• b: 8.7137 ± 0.0003 Å
• c: 30.7371 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1848.64 ± 0.1 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.042587
• Residual factor for significantly intense reflections: 0.035161
• Weighted residual factors for all reflections included in the refinement: 0.07879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No