Information card for entry 4025453

Structure parameters

• Formula: C21 H21 N O4 S
• Calculated formula: C21 H21 N O4 S
• SMILES: s1c(nc2ccccc12)c1c(O)cc(cc1)[C@@]12OO[C@]2(C(C)(C)CO1)CC.s1c(nc2ccccc12)c1c(O)cc(cc1)[C@]12OO[C@@]2(C(C)(C)CO1)CC
• 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: 13.88 ± 0.03 Å
• b: 6.535 ± 0.009 Å
• c: 21.02 ± 0.07 Å
• α: 90°
• β: 108.24 ± 0.03°
• γ: 90°
• Cell volume: 1811 ± 8 ų
• Cell temperature: 100.1 K
• Ambient diffraction temperature: 100.1 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: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No