Information card for entry 4026014

Structure parameters

• Formula: C23 H25 N O3 S
• Calculated formula: C23 H25 N O3 S
• SMILES: s1c2c(nc1c1ccc(cc1O)[C@]13OCC([C@@]3(O1)C(C)(C)C)(C)C)cccc2.s1c2c(nc1c1ccc(cc1O)[C@@]13OCC([C@]3(O1)C(C)(C)C)(C)C)cccc2
• Title of publication: Intramolecular Charge-Transfer-Induced Decomposition Promoted by an Aprotic Polar Solvent 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: 2011
• Journal volume: 76
• Pages of publication: 902 - 908
• a: 45.766 ± 0.02 Å
• b: 6.164 ± 0.003 Å
• c: 14.24 ± 0.006 Å
• α: 90°
• β: 99.34 ± 0.014°
• γ: 90°
• Cell volume: 3964 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No