Information card for entry 4024652

Structure parameters

• Formula: C14 H13 N O4
• Calculated formula: C14 H13 N O4
• SMILES: O=C1C(=C2[C@@H](C1)CO[C@H]2C)c1ccc(N(=O)=O)cc1.O=C1C(=C2[C@H](C1)CO[C@@H]2C)c1ccc(N(=O)=O)cc1
• Title of publication: On the Mechanism of the Palladium Catalyzed Intramolecular Pauson-Khand-Type Reaction
• Authors of publication: Yu Lan; Lujiang Deng; Jing Liu; Can Wang; Olaf Wiest; Zhen Yang; Yun-Dong Wu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5049 - 5058
• a: 17.092 ± 0.003 Å
• b: 10.0062 ± 0.0013 Å
• c: 15.548 ± 0.002 Å
• α: 90°
• β: 109.775 ± 0.012°
• γ: 90°
• Cell volume: 2502.3 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No