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Information card for entry 2104859
Preview
| Coordinates | 2104859.cif |
|---|---|
| Structure factors | 2104859.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C15 H21 Cl N2 S |
|---|---|
| Calculated formula | C15 H21 Cl N2 S |
| Title of publication | Solid solution of two diastereomers of [3a(<i>R</i>,<i>S</i>),7a(<i>R</i>,<i>S</i>)]-3-[(1'<i>R</i>)-1-phenylethyl]perhydro-1,3-benzothiazol-2-iminium chloride |
| Authors of publication | Plutecka, Agnieszka; Rychlewska, Urszula; Prusinowska, Natalia; Gawroński, Jacek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | 678 - 686 |
| a | 9.0538 ± 0.0001 Å |
| b | 9.0538 ± 0.0001 Å |
| c | 32.4921 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2306.59 ± 0.05 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104859.cif 2104859.hkl |
| 180907 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/48. |
2104859.cif 2104859.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104859.cif 2104859.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104859.cif 2104859.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104859.cif 2104859.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2104859.cif 2104859.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2104859.cif 2104859.hkl |
| 5911 | 2011-01-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2104851, 2104852, 2104853, 2104854, 2104855, 2104856, 2104857, 2104858, 2104859 via cif-deposit CGI script. |
2104859.cif |
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Users of the data should acknowledge the original authors of the
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