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Information card for entry 2237330
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| Coordinates | 2237330.cif |
|---|---|
| Structure factors | 2237330.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4'-Cyanobiphenyl-4-yl 7-diethylamino-2-oxo-2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Formula | C27 H22 N2 O4 |
| Calculated formula | C27 H22 N2 O4 |
| SMILES | O=c1oc2cc(N(CC)CC)ccc2cc1C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N |
| Title of publication | 4'-Cyanobiphenyl-4-yl 7-diethylamino-2-oxo-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Sreenivasa, S.; Srinivasa, H. T.; Palakshamurthy, B. S.; Kumar, Vijith; Devarajegowda, H. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o266 |
| a | 9.652 ± 0.003 Å |
| b | 10.252 ± 0.004 Å |
| c | 11.121 ± 0.004 Å |
| α | 87.214 ± 0.01° |
| β | 86.358 ± 0.01° |
| γ | 84.348 ± 0.011° |
| Cell volume | 1091.9 ± 0.7 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1546 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| 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. |
2237330.cif 2237330.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. |
2237330.cif 2237330.hkl |
| 181295 | 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 2/23/73. |
2237330.cif 2237330.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. |
2237330.cif 2237330.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. | 2237330.cif 2237330.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237330.cif 2237330.hkl |
| 75341 | 2013-03-09 | cif/ Adding structures of 2237330 via cif-deposit CGI script. |
2237330.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.