Information card for entry 4031126

Structure parameters

• Formula: C24 H25 N O S
• Calculated formula: C24 H25 N O S
• SMILES: S=C(N(Cc1ccccc1)Cc1ccccc1)[C@@H](O)[C@H](C)c1ccccc1.S=C(N(Cc1ccccc1)Cc1ccccc1)[C@H](O)[C@@H](C)c1ccccc1
• Title of publication: α-Hydroxy and α-Oxo Selenoamides: Synthesis via Nucleophilic Selenocarbamoylation of Carbonyl Compounds and Characterization.
• Authors of publication: Murai, Toshiaki; Mizutani, Tomohiko; Ebihara, Masahiro; Maruyama, Toshifumi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6903 - 6907
• a: 9.993 ± 0.003 Å
• b: 8.339 ± 0.003 Å
• c: 24.66 ± 0.008 Å
• α: 90°
• β: 91.37 ± 0.004°
• γ: 90°
• Cell volume: 2054.4 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No