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Information card for entry 8102025
Preview
| Coordinates | 8102025.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | N-benzoyl-4,4-dimethyl-2-methylamino-2-thiazoline |
|---|---|
| Formula | C13 H16 N2 O S |
| Calculated formula | C13 H16 N2 O S |
| SMILES | S1C(N(C(=O)c2ccccc2)C)=NC(C1)(C)C |
| Title of publication | Crystal structure of N-benzoyl-4,4-dimethyl-2-methyl-amino-2-thiazoline, C~13~H~16~N~2~OS |
| Authors of publication | Lee, Y. B.; Kim, T. H.; Hwang, I.-C.; Ha, K. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 3 |
| Pages of publication | 367 - 368 |
| a | 21.908 ± 0.002 Å |
| b | 13.9319 ± 0.0015 Å |
| c | 8.7971 ± 0.0009 Å |
| α | 90° |
| β | 101.952 ± 0.002° |
| γ | 90° |
| Cell volume | 2626.8 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0603 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102025.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102025.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102025.cif |
| 107950 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102025.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102025.cif |
| 12764 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102025 via cif-deposit CGI script. |
8102025.cif |
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Users of the data should acknowledge the original authors of the
structural data.