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Information card for entry 2019756
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| Coordinates | 2019756.cif |
|---|---|
| Structure factors | 2019756.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(Benzo[<i>d</i>][1,3]dioxol-5-yl)-2-(pyrrolidin-1-ium-1-yl)pentan-1-one bromide/chloride (0.343/0.657) |
|---|---|
| Formula | C16 H22 Br0.34 Cl0.66 N O3 |
| Calculated formula | C16 H22 Br0.3432 Cl0.6568 N O3 |
| Title of publication | Crystallographic investigations of select cathinones: emerging illicit street drugs known as `bath salts' |
| Authors of publication | Wood, Matthew R.; Lalancette, Roger A.; Bernal, Ivan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 7.0133 ± 0.0005 Å |
| b | 17.8399 ± 0.0013 Å |
| c | 25.0044 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3128.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0277 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0662 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019756.cif 2019756.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019756.cif 2019756.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019756.cif 2019756.hkl |
| 128512 | 2014-12-11 | cif/ hkl/ Adding structures of 2019756, 2019757, 2019758, 2019759, 2019760 via cif-deposit CGI script. |
2019756.cif 2019756.hkl |
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Users of the data should acknowledge the original authors of the
structural data.