Information card for entry 4025454

Structure parameters

• Formula: C22 H23 N O4 S
• Calculated formula: C22 H23 N O4 S
• SMILES: s1c2ccccc2nc1c1c(O)cc(cc1)[C@]12OCC(C)([C@@]2(OO1)C(C)C)C.s1c2ccccc2nc1c1c(O)cc(cc1)[C@@]12OCC(C)([C@]2(OO1)C(C)C)C
• Title of publication: Thermodynamic Aspects of Thermal Decomposition and Charge-Transfer-Induced Chemiluminescent Decomposition for Bicyclic Dioxetanes Bearing a 4-(Benzothiazol-2-yl)-3-hydroxyphenyl Moiety
• Authors of publication: Masatoshi Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3678 - 3684
• a: 15.99 ± 0.01 Å
• b: 6.294 ± 0.005 Å
• c: 20.54 ± 0.04 Å
• α: 90°
• β: 108.204 ± 0.012°
• γ: 90°
• Cell volume: 1964 ± 4 ų
• Cell temperature: 150.1 K
• Ambient diffraction temperature: 150.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.078
• 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