Information card for entry 4035647

Structure parameters

• Formula: C10 H13 N O Se
• Calculated formula: C10 H13 N O Se
• SMILES: [Se](C(=O)N(C)C)Cc1ccccc1
• Title of publication: Benzylic Thio and Seleno Newman-Kwart Rearrangements.
• Authors of publication: Eriksen, Kristina; Ulfkjær, Anne; Sølling, Theis I; Pittelkow, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10786 - 10797
• a: 5.933 ± 0.0003 Å
• b: 22.0041 ± 0.0011 Å
• c: 7.9392 ± 0.0004 Å
• α: 90°
• β: 100.687 ± 0.002°
• γ: 90°
• Cell volume: 1018.49 ± 0.09 ų
• Cell temperature: 122.15 K
• Ambient diffraction temperature: 122.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No