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Information card for entry 7210436
Preview
| Coordinates | 7210436.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 N2 O2 S |
|---|---|
| Calculated formula | C18 H16 N2 O2 S |
| SMILES | N1(C2=C(C(=O)OC3=C2CSc2ccccc32)C#N)CCCCC1 |
| Title of publication | Partially reduced thiochromene based oxathiahelicenes: crystallographic, computational and Hirschfeld surface analyses |
| Authors of publication | Kumar, Abhinav; Hüch, Volker; Ram, Vishnu Ji |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 35 |
| Pages of publication | 7019 |
| a | 7.6912 ± 0.0005 Å |
| b | 9.0394 ± 0.0006 Å |
| c | 11.8022 ± 0.0008 Å |
| α | 105.136 ± 0.003° |
| β | 107.797 ± 0.003° |
| γ | 94.983 ± 0.003° |
| Cell volume | 741.66 ± 0.09 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210436.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210436.cif |
| 87624 | 2013-08-27 | cif/ Adding structures of 7210435, 7210436, 7210437, 7210438 via cif-deposit CGI script. |
7210436.cif |
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Users of the data should acknowledge the original authors of the
structural data.