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Information card for entry 2235782
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| Coordinates | 2235782.cif |
|---|---|
| Structure factors | 2235782.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1-(Adamantan-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one |
|---|---|
| Formula | C20 H24 O2 |
| Calculated formula | C20 H24 O2 |
| SMILES | C12(CC3CC(CC(C1)C3)C2)C(=O)/C=C/c1ccc(cc1)OC |
| Title of publication | 1-(Adamantan-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one |
| Authors of publication | Nguyen, Thy M.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2537 |
| a | 6.4648 ± 0.0001 Å |
| b | 16.4712 ± 0.0003 Å |
| c | 14.6134 ± 0.0004 Å |
| α | 90° |
| β | 92.612 ± 0.001° |
| γ | 90° |
| Cell volume | 1554.46 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| 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. |
2235782.cif 2235782.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235782.cif 2235782.hkl |
| 181279 | 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 2/23/57. |
2235782.cif 2235782.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. |
2235782.cif 2235782.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235782.cif 2235782.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. | 2235782.cif 2235782.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235782.cif 2235782.hkl |
| 65795 | 2012-09-06 | cif/ Adding structures of 2235782 via cif-deposit CGI script. |
2235782.cif |
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Users of the data should acknowledge the original authors of the
structural data.