Information card for entry 4022179

Structure parameters

• Formula: C21 H14 N2 O6 W
• Calculated formula: C21 H14 N2 O6 W
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C1N2N(C(=C1)c1ccccc1)C1=C(C2=O)CCCC1
• Title of publication: Tautomerism-Dependent Ring Construction of N-Heterocyclic Compounds from the Reactions of 1-Alkynyl Fischer Carbene Complexes and Substituted Pyrazolinones
• Authors of publication: Zhaoyan Zheng; Zhengkun Yu; Ning Luo; Xiuwen Han
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9695 - 9700
• a: 7.4595 ± 0.001 Å
• b: 11.6192 ± 0.0016 Å
• c: 23.142 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2005.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No