Information card for entry 1502245

Structure parameters

• Formula: C32 H24 N2 O7 W
• Calculated formula: C32 H24 N2 O7 W
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C1=C(N2N([C@@H]1c1ccccc1)[C@H](CC2=O)c1ccccc1)c1ccccc1.[W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C1=C(N2N([C@H]1c1ccccc1)[C@@H](CC2=O)c1ccccc1)c1ccccc1
• Title of publication: Highly regioselective [3 + 2] annulation of azomethine imines with 1-alkynyl Fischer carbene complexes to functionalized N,N-bicyclic pyrazolidin-3-ones.
• Authors of publication: Luo, Ning; Zheng, Zhaoyan; Yu, Zhengkun
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 3384 - 3387
• a: 10.0314 ± 0.0008 Å
• b: 10.7337 ± 0.0009 Å
• c: 14.5403 ± 0.0012 Å
• α: 77.379 ± 0.001°
• β: 77.553 ± 0.001°
• γ: 84.994 ± 0.001°
• Cell volume: 1490.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No