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Information card for entry 2238543
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| Coordinates | 2238543.cif |
|---|---|
| Structure factors | 2238543.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Lacinilene C 7-methyl ether |
|---|---|
| Chemical name | 1-Hydroxy-7-methoxy-1,6-dimethyl-4-(propan-2-yl)naphthalen-2(1<i>H</i>)-one |
| Formula | C16 H20 O3 |
| Calculated formula | C16 H20 O3 |
| SMILES | O(c1cc2C(O)(C(=O)C=C(c2cc1C)C(C)C)C)C |
| Title of publication | Lacinilene C 7-methyl ether |
| Authors of publication | Uzbekov, Vyacheslav V.; Talipov, Samat A.; Ibragimov, Bakhtiyar T.; Stipanovic, Robert D.; Bell, Alois A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1392 |
| a | 8.285 ± 0.002 Å |
| b | 8.987 ± 0.002 Å |
| c | 10.665 ± 0.003 Å |
| α | 68.58 ± 0.02° |
| β | 78.95 ± 0.02° |
| γ | 88.87 ± 0.02° |
| Cell volume | 724.4 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2238543.cif 2238543.hkl |
| 181307 | 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 2/23/85. |
2238543.cif 2238543.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. |
2238543.cif 2238543.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238543.cif 2238543.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238543.cif 2238543.hkl |
| 88683 | 2013-10-02 | cif/ Adding structures of 2238543 via cif-deposit CGI script. |
2238543.cif |
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Users of the data should acknowledge the original authors of the
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