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Information card for entry 2237201
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| Coordinates | 2237201.cif |
|---|---|
| Structure factors | 2237201.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid |
|---|---|
| Formula | C21 H22 O4 |
| Calculated formula | C21 H22 O4 |
| SMILES | OC(=O)c1c(O)c(c(OC)cc1/C=C/c1ccccc1)CC=C(C)C |
| Title of publication | (<i>E</i>)-2-Hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-styrylbenzoic acid |
| Authors of publication | Ji, Xingyue; Jin, Jie; Zheng, Guanghui; Li, Zhuorong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o91 |
| a | 6.979 ± 0.0003 Å |
| b | 9.9975 ± 0.0008 Å |
| c | 13.8202 ± 0.0011 Å |
| α | 77.899 ± 0.001° |
| β | 78.956 ± 0.002° |
| γ | 78.507 ± 0.002° |
| Cell volume | 912.58 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1022 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
2237201.cif 2237201.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. |
2237201.cif 2237201.hkl |
| 181294 | 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 2/23/72. |
2237201.cif 2237201.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. |
2237201.cif 2237201.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237201.cif 2237201.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. | 2237201.cif 2237201.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237201.cif 2237201.hkl |
| 73424 | 2013-02-20 | cif/ Adding structures of 2237201 via cif-deposit CGI script. |
2237201.cif |
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Users of the data should acknowledge the original authors of the
structural data.