Information card for entry 4025206

Structure parameters

• Formula: C19 H26 O7 S
• Calculated formula: C19 H26 O7 S
• SMILES: S1(=O)(=O)[C@]2(OO[C@]2(C([C@@H]1OC)(C)C)C(C)(C)C)c1cccc(OC(=O)C)c1.S1(=O)(=O)[C@@]2(OO[C@@]2(C([C@H]1OC)(C)C)C(C)(C)C)c1cccc(OC(=O)C)c1
• Title of publication: Synthesis of Sulfanyl-, Sulfinyl-, and Sulfonyl-Substituted Bicyclic Dioxetanes and Their Base-Induced Chemiluminescence
• Authors of publication: Nobuko Watanabe; Masato Kikuchi; Yuusuke Maniwa; Hisako K. Ijuin; Masakatsu Matsumoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 879 - 884
• a: 8.26 ± 0.01 Å
• b: 19 ± 0.02 Å
• c: 12.758 ± 0.012 Å
• α: 90°
• β: 104.12 ± 0.02°
• γ: 90°
• Cell volume: 1942 ± 4 ų
• Cell temperature: 120.1 K
• Ambient diffraction temperature: 120.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No