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Information card for entry 2231249
Preview
| Coordinates | 2231249.cif |
|---|---|
| Structure factors | 2231249.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (2a<i>R</i>,2b<i>R</i>)-6-(1-Hydroxypropan-2-yl)-2a,2b-diphenyl-2a,2b,6,7- tetrahydro-5<i>H</i>-2,3,4a,6,7a-pentaazacyclopenta[<i>cd</i>]indene- 1,4(2<i>H</i>,3<i>H</i>)-dithione |
|---|---|
| Chemical name | (4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9- pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione |
| Formula | C21 H23 N5 O S2 |
| Calculated formula | C21 H23 N5 O S2 |
| SMILES | C1N(CN2C(=S)NC3(C2(c2ccccc2)N1C(=S)N3)c1ccccc1)[C@H](CO)C |
| Title of publication | (4<i>R</i>,11<i>R</i>)-9-(1-hydroxypropan-2-yl)-4,11-diphenyl-1,3,5,7,9-pentaazatricyclo[5.3.1.0^4,11^]undecane-2,6-dithione |
| Authors of publication | Wang, Meng; Wang, Jungang; Xiang, Jiacheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2060 |
| a | 9.003 ± 0.0009 Å |
| b | 12.6382 ± 0.0013 Å |
| c | 18.583 ± 0.0002 Å |
| α | 90° |
| β | 100.169 ± 0.002° |
| γ | 90° |
| Cell volume | 2081.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1293 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| 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. |
2231249.cif 2231249.hkl |
| 181234 | 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 2/23/12. |
2231249.cif 2231249.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. |
2231249.cif 2231249.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231249.cif 2231249.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. | 2231249.cif 2231249.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231249.cif 2231249.hkl |
| 27163 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231249 via cif-deposit CGI script. |
2231249.cif |
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Users of the data should acknowledge the original authors of the
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