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Information card for entry 1549347
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| Coordinates | 1549347.cif |
|---|---|
| Structure factors | 1549347.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Methoxy-1,1-diphenylbut-2-yne |
|---|---|
| Formula | C17 H16 O |
| Calculated formula | C17 H16 O |
| SMILES | O(C(c1ccccc1)(c1ccccc1)C#CC)C |
| Title of publication | 1-Methoxy-1,1-diphenylbut-2-yne |
| Authors of publication | Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180415 |
| a | 9.6483 ± 0.0002 Å |
| b | 10.606 ± 0.0003 Å |
| c | 13.4332 ± 0.0004 Å |
| α | 90° |
| β | 104.034 ± 0.001° |
| γ | 90° |
| Cell volume | 1333.59 ± 0.06 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549347.cif 1549347.hkl |
| 207578 | 2018-04-30 | cif/ hkl/ Adding structures of 1549347 via cif-deposit CGI script. |
1549347.cif 1549347.hkl |
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Users of the data should acknowledge the original authors of the
structural data.