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Information card for entry 2238293
Preview
| Coordinates | 2238293.cif |
|---|---|
| Structure factors | 2238293.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate |
|---|---|
| Formula | C26 H22 N2 O5 |
| Calculated formula | C26 H22 N2 O5 |
| SMILES | CCOC(=O)Cn1c2ccccc2c2c(c1=O)c1ccc3c(n1c2C(=O)OCC)cccc3 |
| Title of publication | Ethyl 4-(2-ethoxy-2-oxoethyl)-3-oxo-4,13-diazapentacyclo[11.8.0.0^2,11^.0^5,10^.0^14,19^]henicosa-1,5(10),6,8,11,14(19),15,17,20-nonaene-12-carboxylate |
| Authors of publication | Meng, Qing-Hua; Wu, Ya-Nan; Jiang, Ke; Liu, Yun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1130 |
| a | 8.4 ± 0.0017 Å |
| b | 11.008 ± 0.002 Å |
| c | 12.304 ± 0.003 Å |
| α | 74.33 ± 0.03° |
| β | 75.38 ± 0.03° |
| γ | 86.18 ± 0.03° |
| Cell volume | 1060 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2238293.cif 2238293.hkl |
| 181304 | 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 2/23/82. |
2238293.cif 2238293.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. |
2238293.cif 2238293.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238293.cif 2238293.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238293.cif 2238293.hkl |
| 87558 | 2013-08-27 | cif/ Adding structures of 2238293 via cif-deposit CGI script. |
2238293.cif |
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Users of the data should acknowledge the original authors of the
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