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Information card for entry 2227157
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| Coordinates | 2227157.cif |
|---|---|
| Structure factors | 2227157.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-(1,1-Dimethyl-3-oxobutyl)adenine |
|---|---|
| Formula | C11 H15 N5 O |
| Calculated formula | C11 H15 N5 O |
| SMILES | CC(=O)CC(n1cnc2c1ncnc2N)(C)C |
| Title of publication | 9-(1,1-Dimethyl-3-oxobutyl)adenine |
| Authors of publication | Kong, Dulin; Wu, Mingshu; Li, Huiyan; Ma, Jingya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2475 |
| a | 8.2565 ± 0.0008 Å |
| b | 11.2229 ± 0.0011 Å |
| c | 13.4021 ± 0.0013 Å |
| α | 78.421 ± 0.001° |
| β | 89.551 ± 0.002° |
| γ | 88.483 ± 0.001° |
| Cell volume | 1216.2 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0983 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1342 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181192 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/71. |
2227157.cif 2227157.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227157.cif 2227157.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227157.cif 2227157.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. | 2227157.cif 2227157.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227157.cif 2227157.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227157.cif 2227157.hkl |
| 4194 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227157 via cif-deposit CGI script. |
2227157.cif |
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Users of the data should acknowledge the original authors of the
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