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Information card for entry 7151744
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| Coordinates | 7151744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C4 H9 Cl O2 S |
|---|---|
| Calculated formula | C4 H9 Cl O2 S |
| SMILES | [Cl-].[S+](CC(=O)O)(C)C |
| Title of publication | Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)2S(+)(CH2)(n)CO2H (n = 1 and 2). |
| Authors of publication | Yoo, Ellie Jung-Hwa; Feketeová, Linda; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2751 - 2759 |
| a | 7.0225 ± 0.0008 Å |
| b | 7.3868 ± 0.0008 Å |
| c | 13.8536 ± 0.0015 Å |
| α | 90° |
| β | 100.912 ± 0.002° |
| γ | 90° |
| Cell volume | 705.65 ± 0.13 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0288 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151744.cif |
| 180303 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151744.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151744.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151744.cif |
| 21251 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151744, 7151745 via cif-deposit CGI script. |
7151744.cif |
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Users of the data should acknowledge the original authors of the
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