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Information card for entry 1544773
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| Coordinates | 1544773.cif |
|---|---|
| Structure factors | 1544773.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde |
|---|---|
| Formula | C11 H10 O3 |
| Calculated formula | C11 H10 O3 |
| SMILES | C#CCOc1ccc(cc1OC)C=O |
| Title of publication | 3-Methoxy-4-(prop-2-yn-1-yloxy)benzaldehyde |
| Authors of publication | Ezhilarasu, Tamilarasu; Balasubramanian, Sengottuvelan |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161919 |
| a | 11.856 ± 0.0006 Å |
| b | 11.8836 ± 0.0006 Å |
| c | 6.8348 ± 0.0004 Å |
| α | 90° |
| β | 92.044 ± 0.001° |
| γ | 90° |
| Cell volume | 962.36 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0934 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189044 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544773 via cif-deposit CGI script. |
1544773.cif 1544773.hkl |
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