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Information card for entry 7207653
Preview
| Coordinates | 7207653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | pentobarbital, nembutal |
|---|---|
| Chemical name | 5-ethyl,5-(1-methylbutyl)barbituric acid |
| Formula | C11 H18 N2 O3 |
| Calculated formula | C11 H18 N2 O3 |
| SMILES | O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC |
| Title of publication | Supramolecular constructs and thermodynamic stability of four polymorphs and a co-crystal of pentobarbital (nembutal) |
| Authors of publication | Rossi, Denise; Gelbrich, Thomas; Kahlenberg, Volker; Griesser, Ulrich J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2494 |
| a | 11.7361 ± 0.0006 Å |
| b | 11.1568 ± 0.0009 Å |
| c | 10.1886 ± 0.0006 Å |
| α | 90° |
| β | 110.205 ± 0.006° |
| γ | 90° |
| Cell volume | 1251.97 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1233 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.1612 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180407 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76. |
7207653.cif |
| 170883 | 2015-12-08 | cif/ Excluding '_exptl_crystal_density_meas' tags, apparently having copied values of '_exptl_crystal_colour' tag (value of '_exptl_crystal_density_method' is often 'not measured'). Adding value for '_exptl_crystal_colour' if it is missing. Changing 'colorless' -> 'colourless' since the tag '_exptl_crystal_colour' name uses standard UK spelling. |
7207653.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7207653.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207653.cif |
| 52059 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207653, 7207654, 7207655, 7207656, 7207657 via cif-deposit CGI script. |
7207653.cif |
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