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Information card for entry 2237131
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| Coordinates | 2237131.cif |
|---|---|
| Structure factors | 2237131.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-5-(3-Cyano-2-(dicyanomethylene)-1-oxaspiro[4.5]dec-3-en-4-yl)-3- (1-methylpyridin-4(1<i>H</i>)-ylidene)pent-4-en-1-yl 3,5-bis(benzyloxy)benzoate |
|---|---|
| Formula | C45 H40 N4 O5 |
| Calculated formula | C45 H40 N4 O5 |
| SMILES | O1C2(C(/C=C/C(=C3C=CN(C=C3)C)CCOC(=O)c3cc(OCc4ccccc4)cc(OCc4ccccc4)c3)=C(C1=C(C#N)C#N)C#N)CCCCC2 |
| Title of publication | (<i>E</i>)-5-[3-Cyano-2-(dicyanomethylene)-1-oxaspiro[4.5]dec-3-en-4-yl]-3-(1-methyl-1,4-dihydropyridin-4-ylidene)pent-4-en-1-yl 3,5-bis(benzyloxy)benzoate |
| Authors of publication | Gainsford, Graeme J.; Clarke, David J.; Kay, Andrew J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o103 - o104 |
| a | 29.7208 ± 0.0016 Å |
| b | 16.0089 ± 0.0004 Å |
| c | 16.5105 ± 0.0006 Å |
| α | 90° |
| β | 106.705 ± 0.005° |
| γ | 90° |
| Cell volume | 7524.1 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1205 |
| Weighted residual factors for all reflections included in the refinement | 0.1436 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2237131.cif 2237131.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. |
2237131.cif 2237131.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. |
2237131.cif 2237131.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237131.cif 2237131.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. | 2237131.cif 2237131.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237131.cif 2237131.hkl |
| 73340 | 2013-02-20 | cif/ Adding structures of 2237131 via cif-deposit CGI script. |
2237131.cif |
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Users of the data should acknowledge the original authors of the
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