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Information card for entry 1519873
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Coordinates | 1519873.cif |
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Chemical name | 2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde |
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Formula | C7 H6 O3 S |
Calculated formula | C7 H6 O3 S |
SMILES | c1(c2c(cs1)OCCO2)C=O |
Title of publication | 2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde |
Authors of publication | Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2007 |
Pages of publication | 277 |
a | 10.0118 ± 0.0008 Å |
b | 4.3353 ± 0.0003 Å |
c | 16.617 ± 0.0014 Å |
α | 90° |
β | 106.29 ± 0.002° |
γ | 90° |
Cell volume | 692.29 ± 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 | 0.0913 |
Residual factor for significantly intense reflections | 0.0727 |
Weighted residual factors for significantly intense reflections | 0.1614 |
Weighted residual factors for all reflections included in the refinement | 0.1854 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
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/1519873.html
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