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Information card for entry 2234503
Preview
| Coordinates | 2234503.cif |
|---|---|
| Structure factors | 2234503.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3- methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one ethanol monosolvate |
|---|---|
| Formula | C40 H48 N4 O5 |
| Calculated formula | C40 H48 N4 O5 |
| SMILES | O1c2cc(N(CC)CC)ccc2C2(N(C(=O)c3c2cccc3)CC/N=C/c2ccc(O)c(OC)c2)c2ccc(N(CC)CC)cc12.OCC |
| Title of publication | 3',6'-Bis(diethylamino)-2-[(<i>E</i>)-2-(4-hydroxy-3-methoxybenzylideneamino)ethyl]spiro[isoindoline-1,9'-xanthen]-3-one ethanol monosolvate |
| Authors of publication | Wei, Zhen; Guo, Jinlong; Zheng, Xujun; Chen, Shunwei; Wan, Qun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1479 |
| a | 16.674 ± 0.004 Å |
| b | 12.197 ± 0.003 Å |
| c | 17.936 ± 0.004 Å |
| α | 90° |
| β | 96.445 ± 0.004° |
| γ | 90° |
| Cell volume | 3624.6 ± 1.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2234503.cif 2234503.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. |
2234503.cif 2234503.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2234503.cif 2234503.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234503.cif 2234503.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. | 2234503.cif 2234503.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234503.cif 2234503.hkl |
| 59938 | 2012-06-14 | cif/ Adding structures of 2234503 via cif-deposit CGI script. |
2234503.cif |
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Users of the data should acknowledge the original authors of the
structural data.