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Information card for entry 2234504
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| Coordinates | 2234504.cif |
|---|---|
| Structure factors | 2234504.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate |
|---|---|
| Chemical name | 5,6,7-trimethoxy-2-(7-methoxy-1,3-dihydro-2-benzofuran-5-yl)- 4<i>H</i>-chromen-4-one monohydrate |
| Formula | C20 H20 O9 |
| Calculated formula | C20 H20 O9 |
| SMILES | o1c(cc(=O)c2c(OC)c(OC)c(OC)cc12)c1cc2OCOc2c(OC)c1.O |
| Title of publication | 5,6,7,5'-Tetramethoxy-3',4'-methylenedioxyflavone monohydrate |
| Authors of publication | Li, Hou-Jin; Zhou, Da-Lang; Xu, Ting-Juan; Lam, Chi-Keung; Lan, Wen-Jian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1390 |
| a | 9.3014 ± 0.0017 Å |
| b | 9.3146 ± 0.0017 Å |
| c | 11.009 ± 0.002 Å |
| α | 105.413 ± 0.003° |
| β | 91.798 ± 0.003° |
| γ | 100.985 ± 0.003° |
| Cell volume | 899.3 ± 0.3 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 | 0.049 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2234504.cif 2234504.hkl |
| 181267 | 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 2/23/45. |
2234504.cif 2234504.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. |
2234504.cif 2234504.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234504.cif 2234504.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. | 2234504.cif 2234504.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234504.cif 2234504.hkl |
| 59939 | 2012-06-14 | cif/ Adding structures of 2234504 via cif-deposit CGI script. |
2234504.cif |
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Users of the data should acknowledge the original authors of the
structural data.