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Information card for entry 8102077
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| Coordinates | 8102077.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 2-chloro-2-(choromethyl)-5-(1-hidroxy-isopropyl)-ciclohexane-1-ol |
|---|---|
| Formula | C10 H18 Cl2 O2 |
| Calculated formula | C10 H18 Cl2 O2 |
| SMILES | [C@H]1([C@](CC[C@H](C1)C(C)(C)O)(Cl)CCl)O |
| Title of publication | Crystal structure of 2-chloro-2-(chloromethyl)-5-(1-hydroxy-isopropyl)- cyclohexane-1-ol, C~10~H~18~Cl~2~O~2~ |
| Authors of publication | Zukerman-Schpector, J.; Coelho, D. C. S.; Tanaka, C. M. A.; Marsaioli, A. J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 4 |
| Pages of publication | 537 - 538 |
| a | 7.9492 ± 0.0009 Å |
| b | 7.8317 ± 0.0009 Å |
| c | 9.632 ± 0.001 Å |
| α | 90° |
| β | 98.275 ± 0.008° |
| γ | 90° |
| Cell volume | 593.4 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| 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. |
8102077.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. |
8102077.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. |
8102077.cif |
| 108008 | 2014-03-26 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102077.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102077.cif |
| 12816 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8102077 via cif-deposit CGI script. |
8102077.cif |
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Users of the data should acknowledge the original authors of the
structural data.