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Information card for entry 2237125
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| Coordinates | 2237125.cif |
|---|---|
| Structure factors | 2237125.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but- 2-enoate |
|---|---|
| Formula | C21 H24 O9 |
| Calculated formula | C21 H24 O9 |
| SMILES | CCOC(=O)/C(=C/C(=O)c1cc(OC)c2c(c1OC)c(OC)cc(c2OC)OC)O |
| Title of publication | (<i>Z</i>)-Ethyl 2-hydroxy-4-oxo-4-(1,4,5,6,8-pentamethoxynaphthalen-2-yl)but-2-enoate |
| Authors of publication | Pillay, Adushan; Khorasani, Sanaz; de Koning, Charles B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o54 - o55 |
| a | 6.8019 ± 0.0004 Å |
| b | 12.3042 ± 0.0006 Å |
| c | 24.3971 ± 0.0012 Å |
| α | 100.002 ± 0.004° |
| β | 93.08 ± 0.004° |
| γ | 98.748 ± 0.004° |
| Cell volume | 1980.67 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1518 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.839 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2237125.cif 2237125.hkl |
| 181293 | 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 2/23/71. |
2237125.cif 2237125.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. |
2237125.cif 2237125.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237125.cif 2237125.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. | 2237125.cif 2237125.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237125.cif 2237125.hkl |
| 73334 | 2013-02-20 | cif/ Adding structures of 2237125 via cif-deposit CGI script. |
2237125.cif |
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Users of the data should acknowledge the original authors of the
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