Information card for entry 4022529

Structure parameters

• Formula: C19 H22 N2 O5
• Calculated formula: C19 H22 N2 O5
• SMILES: c1(N2C(=C)[C@H](OC2=O)[C@@H]2C[C@@H](OC=C2)CC(C)C)ccc(N(=O)=O)cc1.c1(N2C(=C)[C@@H](OC2=O)[C@H]2C[C@H](OC=C2)CC(C)C)ccc(N(=O)=O)cc1
• Title of publication: Photoactivated Tungsten Hexacarbonyl-Catalyzed Conversion of Alkynols to Glycals
• Authors of publication: Peter Wipf; Thomas H. Graham
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 8798 - 8807
• a: 7.4362 ± 0.0004 Å
• b: 12.0213 ± 0.0006 Å
• c: 20.2975 ± 0.001 Å
• α: 90°
• β: 90.725 ± 0.001°
• γ: 90°
• Cell volume: 1814.31 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No