Information card for entry 1507538

Structure parameters

• Formula: C62 H72 O Se
• Calculated formula: C62 H72 O Se
• Title of publication: The First Direct Oxidative Conversion of a Selenol to a Stable Selenenic Acid: Experimental Demonstration of Three Processes Included in the Catalytic Cycle of Glutathione Peroxidase
• Authors of publication: Goto, Kei; Nagahama, Michiko; Mizushima, Tadashi; Shimada, Keiichi; Kawashima, Takayuki; Okazaki, Renji
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 22
• Pages of publication: 3569
• a: 15.356 ± 0.0006 Å
• b: 18.983 ± 0.0005 Å
• c: 19.335 ± 0.0008 Å
• α: 87.445 ± 0.002°
• β: 78.993 ± 0.002°
• γ: 66.908 ± 0.002°
• Cell volume: 5086.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No