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Information card for entry 2239669
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| Coordinates | 2239669.cif |
|---|---|
| Structure factors | 2239669.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [4-(Allyloxy)phenyl](phenyl)methanone |
|---|---|
| Formula | C16 H14 O2 |
| Calculated formula | C16 H14 O2 |
| SMILES | C=CCOc1ccc(C(=O)c2ccccc2)cc1 |
| Title of publication | [4-(Allyloxy)phenyl](phenyl)methanone |
| Authors of publication | D'Vries, Richard F.; Grande, Carlos D.; Chaur, Manuel N.; Ellena, Javier A.; Advincula, Rigoberto C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o814 - o815 |
| a | 6.0141 ± 0.0005 Å |
| b | 7.8839 ± 0.0008 Å |
| c | 13.5992 ± 0.0014 Å |
| α | 90° |
| β | 94.442 ± 0.006° |
| γ | 90° |
| Cell volume | 642.86 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239669.cif 2239669.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239669.cif 2239669.hkl |
| 181315 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/96. |
2239669.cif 2239669.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239669.cif 2239669.hkl |
| 118106 | 2014-06-26 | cif/ hkl/ Adding structures of 2239669 via cif-deposit CGI script. |
2239669.cif 2239669.hkl |
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