Information card for entry 1502246

Structure parameters

• Formula: C33 H26 Cr N2 O6
• Calculated formula: C33 H26 Cr N2 O6
• SMILES: [Cr]12(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C3=C(N4N([C@@H]3[CH]1=[CH]2c1ccccc1)[C@H](CC4=O)c1ccccc1)c1ccccc1.[Cr]12(C#[O])(C#[O])(C#[O])(C#[O])=C(OCC)C3=C(N4N([C@H]3[CH]1=[CH]2c1ccccc1)[C@@H](CC4=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: 10.8866 ± 0.0013 Å
• b: 24.184 ± 0.003 Å
• c: 12.4957 ± 0.0015 Å
• α: 90°
• β: 108.261 ± 0.002°
• γ: 90°
• Cell volume: 3124.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1317
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No