Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237231
Preview
| Coordinates | 2237231.cif |
|---|---|
| Structure factors | 2237231.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 14-Ethoxy-4,6-dimethyl-9-phenyl-8,12-dioxa-4,6- diazatetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca-2(7),13,15,17-tetraene- 3,5,11-trione |
|---|---|
| Formula | C23 H20 N2 O6 |
| Calculated formula | C23 H20 N2 O6 |
| SMILES | O1C2N(C(=O)N(C(=O)C=2[C@@H]2c3c(OC(=O)[C@@H]2[C@H]1c1ccccc1)c(OC)ccc3)C)C.O1C2N(C(=O)N(C(=O)C=2[C@H]2c3c(OC(=O)[C@H]2[C@@H]1c1ccccc1)c(OC)ccc3)C)C |
| Title of publication | 14-Ethoxy-4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca-2(7),13,15,17-tetraene-3,5,11-trione |
| Authors of publication | Jagadeesan, G.; Kannan, D.; Bakthadoss, M.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o80 |
| a | 16.8362 ± 0.0009 Å |
| b | 8.1692 ± 0.0004 Å |
| c | 14.44 ± 0.0008 Å |
| α | 90° |
| β | 98 ± 0.003° |
| γ | 90° |
| Cell volume | 1966.72 ± 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 | 0.0706 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2237231.cif 2237231.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. |
2237231.cif 2237231.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. |
2237231.cif 2237231.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237231.cif 2237231.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. | 2237231.cif 2237231.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237231.cif 2237231.hkl |
| 73460 | 2013-02-20 | cif/ Adding structures of 2237231 via cif-deposit CGI script. |
2237231.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.