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Information card for entry 2233191
Preview
| Coordinates | 2233191.cif |
|---|---|
| Structure factors | 2233191.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 1-Benzyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)- 1,3,4-thiadiazole] |
|---|---|
| Chemical name | 1-benzyl-3-methyl-3',5'-diphenyl-1<i>H</i>,3'<i>H</i>-spiro[quinoxaline-2,2'- [1,3,4]thiadiazole] |
| Formula | C29 H24 N4 S |
| Calculated formula | C29 H24 N4 S |
| SMILES | CC1=Nc2ccccc2N(C21SC(=NN2c1ccccc1)c1ccccc1)Cc1ccccc1 |
| Title of publication | 1-Benzyl-3-methyl-3',5'-diphenylspiro[quinoxaline-2(1<i>H</i>),2'(3'<i>H</i>)-1,3,4-thiadiazole] |
| Authors of publication | Anothane, Caleb Ahoya; Bouhfid, Rachid; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o103 |
| a | 13.5441 ± 0.0002 Å |
| b | 14.8971 ± 0.0002 Å |
| c | 15.0149 ± 0.0002 Å |
| α | 66.431 ± 0.001° |
| β | 63.921 ± 0.001° |
| γ | 65.275 ± 0.001° |
| Cell volume | 2383.45 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0705 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233191.cif 2233191.hkl |
| 181253 | 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 2/23/31. |
2233191.cif 2233191.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. |
2233191.cif 2233191.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233191.cif 2233191.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. | 2233191.cif 2233191.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233191.cif 2233191.hkl |
| 32250 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233191 via cif-deposit CGI script. |
2233191.cif |
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Users of the data should acknowledge the original authors of the
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