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Information card for entry 1558194
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1558194.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H18 Br N O6 |
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Calculated formula | C23 H18 Br N O6 |
SMILES | Brc1ccc(C2NOC(=O)C=2C(C2OC(CO)=CC(=O)C=2O)c2cc(ccc2)C)cc1 |
Title of publication | 3-(4-Bromophenyl)-4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl](m-tolyl)methyl}isoxazol-5(2H)-one |
Authors of publication | Ryzhkova, Yuliya E.; Ryzhkov, Fedor V.; Elinson, Michail N. |
Journal of publication | Molbank |
Year of publication | 2020 |
Journal volume | 2020 |
Journal issue | 2 |
Pages of publication | M1135 |
a | 9.4765 ± 0.0003 Å |
b | 9.2067 ± 0.0003 Å |
c | 24.1253 ± 0.0007 Å |
α | 90° |
β | 92.1209 ± 0.0007° |
γ | 90° |
Cell volume | 2103.43 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0604 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0893 |
Weighted residual factors for all reflections included in the refinement | 0.1023 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 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/1558194.html
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Users of the data should acknowledge the original authors of the
structural data.