Information card for entry 7055352

Structure parameters

• Formula: C20 H30 Se
• Calculated formula: C20 H30 Se
• SMILES: C(C1=CC[C@@H]2C([C@H]1C2)(C)C)[Se]CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Title of publication: A mild and efficient method for the synthesis of a new optically active diallyl selenide and its catalytic activity in the allylic chlorination of natural terpenes
• Authors of publication: Boualy, Brahim; El Houssame, Soufiane; Sancineto, Luca; Santi, Claudio; Ait Ali, Mustapha; Stoeckli-Evans, Helen; El Firdoussi, Larbi
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 3395
• a: 11.4153 ± 0.0008 Å
• b: 6.849 ± 0.0007 Å
• c: 12.4992 ± 0.0012 Å
• α: 90°
• β: 110.314 ± 0.006°
• γ: 90°
• Cell volume: 916.45 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No