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Information card for entry 2237210
Preview
| Coordinates | 2237210.cif |
|---|---|
| Structure factors | 2237210.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.0^2,7^.0^14,19^.0^21,25^]hexacosa- 2(7),3,5,14,16,18-hexaene-26-carboxylate |
|---|---|
| Formula | C26 H31 N O4 |
| Calculated formula | C26 H31 N O4 |
| SMILES | C1CC[C@H]2[C@H]3[C@H]([C@@H](c4ccccc4OCCCCOc4c3cccc4)N12)C(=O)OCC.C1CC[C@@H]2[C@@H]3[C@@H]([C@H](c4ccccc4OCCCCOc4c3cccc4)N12)C(=O)OCC |
| Title of publication | Ethyl 8,13-dioxa-21-azapentacyclo[18.5.1.0^2,7^.0^14,19^.0^21,25^]hexacosa-2(7),3,5,14,16,18-hexaene-26-carboxylate |
| Authors of publication | Narayanan, Sibi; Srinivasan, Thothadri; Purushothaman, Santhanagopalan; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o25 |
| a | 10.4784 ± 0.0005 Å |
| b | 10.2624 ± 0.0004 Å |
| c | 21.0937 ± 0.001 Å |
| α | 90° |
| β | 95.35 ± 0.003° |
| γ | 90° |
| Cell volume | 2258.4 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1087 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1487 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| 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. |
2237210.cif 2237210.hkl |
| 181294 | 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 2/23/72. |
2237210.cif 2237210.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. |
2237210.cif 2237210.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237210.cif 2237210.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. | 2237210.cif 2237210.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237210.cif 2237210.hkl |
| 73433 | 2013-02-20 | cif/ Adding structures of 2237210 via cif-deposit CGI script. |
2237210.cif |
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Users of the data should acknowledge the original authors of the
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