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Information card for entry 7240428
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| Coordinates | 7240428.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-methoxy-2-(prop-2-ynyloxy)benzaldehyde |
|---|---|
| Chemical name | 3-methoxy-2-(prop-2-ynoxy)benzaldehyde |
| Formula | C11 H10 O3 |
| Calculated formula | C11 H10 O3 |
| SMILES | O=Cc1c(OCC#C)c(OC)ccc1 |
| Title of publication | Exploring intermolecular contacts in multi-substituted benzaldehyde derivatives: X-ray, Hirshfeld surface and lattice energy analyses |
| Authors of publication | Hulushe, Siya T.; Manyeruke, Meloddy H.; Louzada, Marcel; Rigin, Sergei; Hosten, Eric C.; Watkins, Gareth M. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 29 |
| Pages of publication | 16861 - 16874 |
| a | 7.711 ± 0.0004 Å |
| b | 7.9405 ± 0.0004 Å |
| c | 9.1857 ± 0.0005 Å |
| α | 65.896 ± 0.002° |
| β | 85.99 ± 0.002° |
| γ | 70.155 ± 0.002° |
| Cell volume | 481.36 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0456 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257956 (current) | 2020-10-06 | cif/ Updating files of 7240424, 7240425, 7240426, 7240427, 7240428, 7240429 Original log message: Adding full bibliography for 7240424--7240429.cif. |
7240428.cif |
| 251301 | 2020-04-30 | cif/ Adding structures of 7240424, 7240425, 7240426, 7240427, 7240428, 7240429 via cif-deposit CGI script. |
7240428.cif |
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Users of the data should acknowledge the original authors of the
structural data.