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Information card for entry 7105142
Preview
| Coordinates | 7105142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N2 O4 S |
|---|---|
| Calculated formula | C21 H22 N2 O4 S |
| SMILES | C1(=O)N[C@](C(=O)S1)([C@H](c1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1 |
| Title of publication | Flexible synthesis, structural determination, and synthetic application of a new C1-symmetric chiral ammonium betaine. |
| Authors of publication | Uraguchi, Daisuke; Koshimoto, Kyohei; Ooi, Takashi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2009 |
| Journal volume | 46 |
| Journal issue | 2 |
| Pages of publication | 300 - 302 |
| a | 11.7097 ± 0.0016 Å |
| b | 16.84 ± 0.002 Å |
| c | 21.042 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4149.2 ± 1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7105142.cif |
| 180155 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/51. |
7105142.cif |
| 106664 | 2014-03-15 | cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly. |
7105142.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7105142.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7105142.cif |
| 969 | 2010-02-01 | cod/cif/ Depositing CIFs from Chem-Comm-2010_1-5 processing directory. |
7105142.cif |
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