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Information card for entry 2019799
Preview
| Coordinates | 2019799.cif |
|---|---|
| Structure factors | 2019799.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H16 Cl N O2 |
|---|---|
| Calculated formula | C11 H16 Cl N O2 |
| Title of publication | The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) |
| Authors of publication | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 8.3325 ± 0.0008 Å |
| b | 6.814 ± 0.002 Å |
| c | 16.4416 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 933.5 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0474 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for all reflections | 0.1062 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019799.cif 2019799.hkl |
| 181867 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019799.cif 2019799.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. |
2019799.cif 2019799.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. |
2019799.cif 2019799.hkl |
| 130019 | 2015-01-22 | cif/ hkl/ Adding structures of 2019793, 2019794, 2019795, 2019796, 2019797, 2019798, 2019799 via cif-deposit CGI script. |
2019799.cif 2019799.hkl |
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Users of the data should acknowledge the original authors of the
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