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Information card for entry 2233839
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| Coordinates | 2233839.cif |
|---|---|
| Structure factors | 2233839.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one |
|---|---|
| Formula | C14 H16 O3 |
| Calculated formula | C14 H16 O3 |
| SMILES | O=C(C(C)(C)C)/C=C/c1ccc2c(c1)OCO2 |
| Title of publication | (<i>E</i>)-1-(1,3-Benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Attia, Mohamed I.; El-Behairy, Mohammed F.; Al-Deeb, Omar A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o634 |
| a | 6.5305 ± 0.0001 Å |
| b | 6.6798 ± 0.0001 Å |
| c | 13.7264 ± 0.0002 Å |
| α | 90° |
| β | 96.676 ± 0.001° |
| γ | 90° |
| Cell volume | 594.719 ± 0.015 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0401 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
2233839.cif 2233839.hkl |
| 181260 | 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 2/23/38. |
2233839.cif 2233839.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. |
2233839.cif 2233839.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233839.cif 2233839.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233839.cif 2233839.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233839.cif 2233839.hkl |
| 51091 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233839 via cif-deposit CGI script. |
2233839.cif |
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Users of the data should acknowledge the original authors of the
structural data.