Information card for entry 7109240

Structure parameters

• Formula: C10 H14 O3 Se
• Calculated formula: C10 H14 O3 Se
• SMILES: [Se]1[C@@H]2O[C@@H]3O[C@]1(C[C@@H]3[C@H]2CC(=O)C)C.[Se]1[C@H]2O[C@H]3O[C@@]1(C[C@H]3[C@@H]2CC(=O)C)C
• Title of publication: Donor-acceptor cyclopropanes with Lawesson's and Woollins' reagents: formation of bisthiophenes and unprecedented cage-like molecules
• Authors of publication: Johannes Kaschel; Christian D. Schmidt; Mark Mumby; Daniel Kratzert; Dietmar Stalke; Daniel B. Werz
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4403
• a: 6.388 ± 0.003 Å
• b: 9.236 ± 0.005 Å
• c: 9.469 ± 0.005 Å
• α: 73.414 ± 0.002°
• β: 74.033 ± 0.003°
• γ: 81.773 ± 0.003°
• Cell volume: 513.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.016
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No