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Information card for entry 2240415
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| Coordinates | 2240415.cif |
|---|---|
| Structure factors | 2240415.hkl |
| Original IUCr paper | HTML |
| Common name | Methohexital |
|---|---|
| Chemical name | 5-Allyl-5-(hex-3-yn-2-yl)-1-methylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione |
| Formula | C14 H18 N2 O3 |
| Calculated formula | C14 H18 N2 O3 |
| Title of publication | Crystal structure of the α-racemate of methohexital |
| Authors of publication | Gelbrich, Thomas; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 206 - 209 |
| a | 7.7502 ± 0.0006 Å |
| b | 7.9792 ± 0.0005 Å |
| c | 12.6881 ± 0.001 Å |
| α | 93.713 ± 0.006° |
| β | 96.226 ± 0.006° |
| γ | 113.314 ± 0.007° |
| Cell volume | 711.32 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240415.cif 2240415.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240415.cif 2240415.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240415.cif 2240415.hkl |
| 130102 | 2015-01-25 | cif/ hkl/ Adding structures of 2240415 via cif-deposit CGI script. |
2240415.cif 2240415.hkl |
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Users of the data should acknowledge the original authors of the
structural data.