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Information card for entry 7212185
Preview
| Coordinates | 7212185.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H13 N O2 S |
|---|---|
| Calculated formula | C20 H13 N O2 S |
| SMILES | O=C1C(=C(C(=O)c2ccccc12)C)Sc1nc2ccccc2cc1 |
| Title of publication | Development of novel thioether compound for spontaneous chiral crystallization |
| Authors of publication | Kinuta, Takafumi; Yokoyama, Emi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 5 |
| Pages of publication | 1394 |
| a | 7.7637 ± 0.0006 Å |
| b | 8.5895 ± 0.0006 Å |
| c | 12.785 ± 0.0009 Å |
| α | 105.386 ± 0.001° |
| β | 98.584 ± 0.001° |
| γ | 105.804 ± 0.001° |
| Cell volume | 768.08 ± 0.1 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 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 | 0.0452 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
7212185.cif |
| 180452 | 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 7/21/21. |
7212185.cif |
| 92686 | 2014-01-12 | cif/ Adding structures of 7212183, 7212184, 7212185, 7212186 via cif-deposit CGI script. |
7212185.cif |
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Users of the data should acknowledge the original authors of the
structural data.