Information card for entry 1505639

Structure parameters

• Formula: C59 H56 Cl3 D N4 O10
• Calculated formula: C59 H56 Cl3 D N4 O10
• SMILES: ClC(Cl)(Cl)[2H].O1c2ccccc2CC(C(=O)OCC)(C(=O)OCC)C2=C[C@H](C([C@H](C2)C1)(C#N)C#N)c1ccccc1.O1c2ccccc2CC(C(=O)OCC)(C(=O)OCC)C2=C[C@@H](C([C@@H](C2)C1)(C#N)C#N)c1ccccc1
• Title of publication: Regioselective tandem dimethylsulfonium methylide addition-eliminative olefination of diendioates: a novel route to 1,3-butadien-2-ylmalonates.
• Authors of publication: Singh, Rekha; Ghosh, Sunil K.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 5071 - 5074
• a: 12.1477 ± 0.001 Å
• b: 15.0735 ± 0.0008 Å
• c: 17.2611 ± 0.0015 Å
• α: 113.643 ± 0.007°
• β: 100.049 ± 0.007°
• γ: 101.645 ± 0.006°
• Cell volume: 2718.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No