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Information card for entry 4025455
Preview
Coordinates | 4025455.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H25 N O4 S |
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Calculated formula | C23 H25 N O4 S |
SMILES | s1c(nc2ccccc12)c1c(O)cc(cc1)[C@@]12OO[C@@]2(C(C)(C)C)C(C)(C)CO1.s1c(nc2ccccc12)c1c(O)cc(cc1)[C@]12OO[C@]2(C(C)(C)C)C(C)(C)CO1 |
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 | 7.662 ± 0.01 Å |
b | 11.926 ± 0.009 Å |
c | 22.09 ± 0.03 Å |
α | 85.78 ± 0.06° |
β | 89.24 ± 0.06° |
γ | 82.34 ± 0.06° |
Cell volume | 1995 ± 4 Å3 |
Cell temperature | 150.1 K |
Ambient diffraction temperature | 150.1 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 | 0.056 |
Weighted residual factors for all reflections included in the refinement | 0.179 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4025455.html
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