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Information card for entry 1558316
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| Coordinates | 1558316.cif |
|---|---|
| Structure factors | 1558316.hkl |
| Original IUCr paper | HTML |
| Common name | 1 JSloop |
|---|---|
| Chemical name | (<i>E</i>)-2-(3,5-Dimethoxybenzylidene)indan-1-one |
| Formula | C18 H16 O3 |
| Calculated formula | C18 H16 O3 |
| SMILES | O=C1/C(=C/c2cc(OC)cc(OC)c2)Cc2c1cccc2 |
| Title of publication | (<i>E</i>)-2-(3,5-Dimethoxybenzylidene)indan-1-one |
| Authors of publication | Encarnacion-Thomas, Elvia; Sommer, Roger D.; Mallia, Ajay; Sloop, Joseph |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 6 |
| Pages of publication | x200759 |
| a | 7.7611 ± 0.0004 Å |
| b | 7.2894 ± 0.0004 Å |
| c | 24.0331 ± 0.0013 Å |
| α | 90° |
| β | 93.5573 ± 0.0012° |
| γ | 90° |
| Cell volume | 1357.02 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1136 |
| Weighted residual factors for all reflections included in the refinement | 0.1232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253149 (current) | 2020-06-13 | cif/ hkl/ Adding structures of 1558316 via cif-deposit CGI script. |
1558316.cif 1558316.hkl |
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Users of the data should acknowledge the original authors of the
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