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Information card for entry 2206905
Preview
Coordinates | 2206905.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 3-(4-Chlorophenyl)-5-methyl-2-propylamino-8,9,10,11-tetrahydro- 2-benzothieno[2'3';2,3]pyrido[4,5-d]pyrimidin-4(3H)-one |
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Formula | C23 H23 Cl N4 O S |
Calculated formula | C23 H23 Cl N4 O S |
SMILES | CCCNc1nc2c3c(sc4c3CCCC4)nc(c2c(=O)n1c1ccc(cc1)Cl)C |
Title of publication | 3-(4-Chlorophenyl)-5-methyl-2-propylamino-8,9,10,11-tetrahydro-2-benzothieno[2',3';2,3]pyrido[4,5-<i>d</i>]pyrimidin-4(3<i>H</i>)-one |
Authors of publication | Liu, Jian-Chao; Chen, He-Lian; Chen, Ting; He, Hong-Wu; Ding, Ming-Wu |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 10 |
Pages of publication | o3187 - o3189 |
a | 11.8884 ± 0.0006 Å |
b | 13.3784 ± 0.0007 Å |
c | 15.7892 ± 0.0008 Å |
α | 114.054 ± 0.001° |
β | 98.926 ± 0.001° |
γ | 101.335 ± 0.001° |
Cell volume | 2169.42 ± 0.19 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0834 |
Residual factor for significantly intense reflections | 0.0525 |
Weighted residual factors for significantly intense reflections | 0.1343 |
Weighted residual factors for all reflections included in the refinement | 0.1562 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2206905.html
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Users of the data should acknowledge the original authors of the
structural data.