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Information card for entry 2235964
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| Coordinates | 2235964.cif |
|---|---|
| Structure factors | 2235964.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2- (methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒ 1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1) |
|---|---|
| Formula | C26 H28 N10 O6 S |
| Calculated formula | C26 H28 N10 O6 S |
| SMILES | S(c1c(/C=N/C2C(=O)N(C(=O)N(C)C=2N)C)cccc1)C.c12N(C)C(=O)N(C(=O)c2nc2C(=O)N(C(=O)N(C)c2n1)C)C |
| Title of publication | 6-Amino-1,3-dimethyl-5-[(<i>E</i>)-2-(methylsulfanyl)benzylideneamino]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒1,3,7,9-tetramethylpyrimido[5,4-<i>g</i>]pteridine-2,4,6,8-tetrone (1/1) |
| Authors of publication | Booysen, Irvin N.; Ismail, Muhammed B.; Akerman, Matthew P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2334 - o2335 |
| a | 6.8501 ± 0.0009 Å |
| b | 25.594 ± 0.004 Å |
| c | 15.284 ± 0.002 Å |
| α | 90° |
| β | 99.315 ± 0.005° |
| γ | 90° |
| Cell volume | 2644.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235964.cif 2235964.hkl |
| 181281 | 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 2/23/59. |
2235964.cif 2235964.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. |
2235964.cif 2235964.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235964.cif 2235964.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. | 2235964.cif 2235964.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235964.cif 2235964.hkl |
| 66050 | 2012-09-06 | cif/ Adding structures of 2235964 via cif-deposit CGI script. |
2235964.cif |
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Users of the data should acknowledge the original authors of the
structural data.