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Information card for entry 2231281
Preview
| Coordinates | 2231281.cif |
|---|---|
| Structure factors | 2231281.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 3,4,6,7-Tetrahydro-9-(3-methoxyphenyl)-1,8(5<i>H</i>,9<i>H</i>)-dioxo- 2<i>H</i>-[9(2)-11]-xanthene |
|---|---|
| Chemical name | 14-Methoxy-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa- 3(8),10,12,14-tetraene-7,20-dione |
| Formula | C20 H20 O5 |
| Calculated formula | C20 H20 O5 |
| SMILES | O1[C@]23Oc4c(cccc4OC)[C@@H]([C@@H]2C(=O)CCC3)C2=C1CCCC2=O.O1[C@@]23Oc4c(cccc4OC)[C@H]([C@H]2C(=O)CCC3)C2=C1CCCC2=O |
| Title of publication | 14-Methoxy-2,16-dioxapentacyclo[7.7.5.0^1,21^.0^3,8^.0^10,15^]henicosa-3(8),10,12,14-tetraene-7,20-dione |
| Authors of publication | Lu, Weicheng; Lian, Chaomei; Yang, Yan; Zhu, Yulin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2108 |
| a | 11.0939 ± 0.0015 Å |
| b | 12.5918 ± 0.0017 Å |
| c | 12.2982 ± 0.0016 Å |
| α | 90° |
| β | 104.846 ± 0.002° |
| γ | 90° |
| Cell volume | 1660.6 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| 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 all reflections | 0.102 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1389 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2231281.cif 2231281.hkl |
| 181234 | 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 2/23/12. |
2231281.cif 2231281.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. |
2231281.cif 2231281.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231281.cif 2231281.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. | 2231281.cif 2231281.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231281.cif 2231281.hkl |
| 27196 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231281 via cif-deposit CGI script. |
2231281.cif |
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Users of the data should acknowledge the original authors of the
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