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Information card for entry 2230617
Preview
| Coordinates | 2230617.cif |
|---|---|
| Structure factors | 2230617.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7-Methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4-amine |
|---|---|
| Formula | C11 H13 N3 S |
| Calculated formula | C11 H13 N3 S |
| SMILES | CC1CCc2c(C1)sc1c2c(N)ncn1 |
| Title of publication | 7-Methyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4-amine |
| Authors of publication | Ziaulla, Mohamed; Banu, Afshan; Begum, Noor Shahina; Panchamukhi, Shridhar I.; Khazi, I. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1636 - o1637 |
| a | 10.395 ± 0.004 Å |
| b | 8.422 ± 0.003 Å |
| c | 13.155 ± 0.005 Å |
| α | 90° |
| β | 110.015 ± 0.006° |
| γ | 90° |
| Cell volume | 1082.1 ± 0.7 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1309 |
| Weighted residual factors for all reflections included in the refinement | 0.1692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| 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. |
2230617.cif 2230617.hkl |
| 181228 | 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 2/23/06. |
2230617.cif 2230617.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. |
2230617.cif 2230617.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230617.cif 2230617.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. | 2230617.cif 2230617.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230617.cif 2230617.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230617.cif 2230617.hkl |
| 22921 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230617 via cif-deposit CGI script. |
2230617.cif |
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Users of the data should acknowledge the original authors of the
structural data.