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Information card for entry 8101672
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| Coordinates | 8101672.cif |
|---|---|
| External links | PubChem |
| Chemical name | (3S,1'S)-2,2-dimethyl-3-[1,2-cyclohexylidenedioxyethyl]-tetrahydro-1,2-oxazolium tetrafluoroborate |
|---|---|
| Formula | C13 H24 B F4 N O3 |
| Calculated formula | C13 H24 B F4 N O3 |
| SMILES | [B](F)(F)(F)[F-].O1[N+]([C@@H](CC1)[C@@H]1OC2(OC1)CCCCC2)(C)C |
| Title of publication | Crystal structure of (3S,1'S)-2,2-dimethyl-3-[1,2-cyclohexylidenedioxyethyl]- tetrahydro-1,2-oxazolium tetrafluoroborate, (C~13~H~24~NO~3~)[BF~4~] |
| Authors of publication | W. Frey; M. Henneböhle; V. Jäger |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 2 |
| Pages of publication | 149 - 150 |
| a | 9.3197 ± 0.0018 Å |
| b | 10.6761 ± 0.0008 Å |
| c | 33.786 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3361.6 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0753 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1701 |
| Weighted residual factors for all reflections included in the refinement | 0.1849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.386 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
8101672.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. |
8101672.cif |
| 107927 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101672.cif |
| 80857 | 2013-04-08 | hkl/4 Adding experimental data for several structures downloaded from Inorg. Chem. 2012. Also a few minor cif fixes. |
8101672.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101672.cif |
| 11795 | 2011-02-23 | ../uploads/cif-deposit/cod/cif Adding structures of 8101672 via cif-deposit CGI script. |
8101672.cif |
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Users of the data should acknowledge the original authors of the
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