Information card for entry 4027194

Structure parameters

• Formula: C23 H26 N O4.5 S
• Calculated formula: C23 H26 N O4.5 S
• SMILES: s1c(nc2ccccc12)c1c(cccc1O)[C@]12OCC(C)(C)[C@@]2(OO1)C(C)(C)C.s1c(nc2ccccc12)c1c(cccc1O)[C@@]12OCC(C)(C)[C@]2(OO1)C(C)(C)C.O
• Title of publication: Base-Induced Chemiluminescent Decomposition of Bicyclic Dioxetanes Bearing a (Benzothiazol-2-yl)-3-hydroxyphenyl Group: A Radiationless Pathway Leading to Marked Decline of Chemiluminescence Efficiency
• Authors of publication: Masatoshi, Tanimura; Nobuko Watanabe; Hisako K. Ijuin; Masakatsu Matsumoto
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 4725 - 4731
• a: 10.68 ± 0.03 Å
• b: 15.07 ± 0.06 Å
• c: 15.07 ± 0.06 Å
• α: 64.99 ± 0.02°
• β: 78.7 ± 0.02°
• γ: 78.7 ± 0.02°
• Cell volume: 2138 ± 13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No