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Information card for entry 1551662
Preview
| Coordinates | 1551662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene- 3-carbonitrile |
|---|---|
| Formula | C9 H10 N2 S |
| Calculated formula | C9 H10 N2 S |
| SMILES | s1c(c(c2CCCCc12)C#N)N |
| Title of publication | Asymmetric Molecules in the Polymorph of 2-Amino-4,5,6,7-tetrahydrobenzo-[b]thiophene-3-carbonitrile |
| Authors of publication | SHARMA, Ratika; ANTHAL, Sumati; PRAKASH, V.; SARAVANAN, J.; GUPTA, Vivek K.; KANT, Rajni |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2014 |
| Journal volume | 30 |
| Journal issue | 0 |
| Pages of publication | 5 |
| a | 13.3994 ± 0.0011 Å |
| b | 17.017 ± 0.0016 Å |
| c | 7.9319 ± 0.0008 Å |
| α | 90° |
| β | 90.051 ± 0.009° |
| γ | 90° |
| Cell volume | 1808.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0929 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551662.cif |
| 216273 | 2019-06-20 | cif/ Adding structures of 1551662 via cif-deposit CGI script. |
1551662.cif |
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Users of the data should acknowledge the original authors of the
structural data.