Information card for entry 4102854

Structure parameters

• Formula: C24 H30 Cl2 N4 O6 S2
• Calculated formula: C24 H30 Cl2 N4 O6 S2
• SMILES: S(=O)(=O)(N/N=C1\C[C@H]2C/C(=N/NS(=O)(=O)c3ccc(cc3)C)C[C@@H](OC)[C@@H]12)c1ccc(C)cc1.ClCCl.O.S(=O)(=O)(N/N=C1\C[C@@H]2C/C(=N/NS(=O)(=O)c3ccc(cc3)C)C[C@H](OC)[C@H]12)c1ccc(C)cc1.ClCCl.O
• Title of publication: Cyclobutenone as a Highly Reactive Dienophile: Expanding Upon Diels-Alder Paradigms
• Authors of publication: Xiaohua Li; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11004 - 11005
• a: 8.487 ± 0.009 Å
• b: 11.047 ± 0.012 Å
• c: 15.467 ± 0.017 Å
• α: 102.312 ± 0.015°
• β: 97.659 ± 0.015°
• γ: 90.56 ± 0.016°
• Cell volume: 1403 ± 3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.5785
• Residual factor for significantly intense reflections: 0.1455
• Weighted residual factors for significantly intense reflections: 0.2807
• Weighted residual factors for all reflections included in the refinement: 0.4383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No