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Information card for entry 4027197
Preview
Coordinates | 4027197.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H52 Cl2 N2 O8 S2 |
---|---|
Calculated formula | C47 H52 Cl2 N2 O8 S2 |
SMILES | ClCCl.s1c(nc2c1cccc2)c1c(O)cccc1[C@@]12OCC(C)([C@]2(OO1)C(C)(C)C)C.S1c2c(N3O[C@@]4(OCC([C@@]4(O)C(C)(C)C)(C)C)C4=CC=CC(=O)C4=C13)cccc2.ClCCl.s1c(nc2c1cccc2)c1c(O)cccc1[C@]12OCC(C)([C@@]2(OO1)C(C)(C)C)C.S1c2c(N3O[C@]4(OCC([C@]4(O)C(C)(C)C)(C)C)C4=CC=CC(=O)C4=C13)cccc2 |
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 | 15.198 ± 0.011 Å |
b | 15.97 ± 0.02 Å |
c | 18.368 ± 0.013 Å |
α | 90° |
β | 97.46 ± 0.005° |
γ | 90° |
Cell volume | 4420 ± 7 Å3 |
Cell temperature | 150.1 K |
Ambient diffraction temperature | 150.1 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for all reflections included in the refinement | 0.166 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027197.html
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