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Information card for entry 2236804
Preview
| Coordinates | 2236804.cif |
|---|---|
| Structure factors | 2236804.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>-hydroxy-9,10-dimethyl-9,10-ethanoanthracene-11,12-dicarboximide |
|---|---|
| Chemical name | 17-Hydroxy-1,8-dimethyl-17- azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9(14),10,12- hexaene-16,18-dione |
| Formula | C20 H17 N O3 |
| Calculated formula | C20 H17 N O3 |
| SMILES | N1(O)C(=O)[C@@H]2[C@H](C1=O)C1(c3c(C2(c2c1cccc2)C)cccc3)C |
| Title of publication | 17-Hydroxy-1,8-dimethyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9(14),10,12-hexaene-16,18-dione |
| Authors of publication | Miroslaw, Barbara; Koziol, Anna E.; Pakosinska-Parys, Magdalena; Struga, Marta |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3293 - o3294 |
| a | 13.904 ± 0.001 Å |
| b | 8.104 ± 0.001 Å |
| c | 13.946 ± 0.001 Å |
| α | 90° |
| β | 97.39 ± 0.01° |
| γ | 90° |
| Cell volume | 1558.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2236804.cif 2236804.hkl |
| 181290 | 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 2/23/68. |
2236804.cif 2236804.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. |
2236804.cif 2236804.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236804.cif 2236804.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. | 2236804.cif 2236804.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236804.cif 2236804.hkl |
| 71051 | 2013-01-18 | cif/ Adding structures of 2236804 via cif-deposit CGI script. |
2236804.cif |
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Users of the data should acknowledge the original authors of the
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