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Information card for entry 1519820
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Coordinates | 1519820.cif |
---|
Formula | C14 H11 Br O4 |
---|---|
Calculated formula | C14 H11 Br O4 |
SMILES | C1(=C(C(=O)c2c(C1=O)cccc2)CC(=O)OCC)Br |
Title of publication | ethyl(3-bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetate |
Authors of publication | Jones, Ray; Stephenson, Richard; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2007 |
Pages of publication | 322 |
a | 19.6704 ± 0.0007 Å |
b | 4.7195 ± 0.0002 Å |
c | 14.9893 ± 0.0005 Å |
α | 90° |
β | 112.153 ± 0.002° |
γ | 90° |
Cell volume | 1288.8 ± 0.09 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0625 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.0828 |
Weighted residual factors for all reflections included in the refinement | 0.0918 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 0.71073 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/1519820.html
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