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Information card for entry 7200623
Preview
| Coordinates | 7200623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | O-methyl-2-aminoisobutyric acid hydrochloride |
|---|---|
| Chemical name | O-methyl-2-aminoisobutyric acid hydrochloride |
| Formula | C5 H12 Cl N O2 |
| Calculated formula | C5 H12 Cl N O2 |
| Title of publication | Temperature dependence of rotational disorder in a non-standard amino acid from X-ray crystallography and molecular dynamics simulation |
| Authors of publication | Dittrich, Birger; Warren, John E.; Fabbiani, Francesca P. A.; Morgenroth, Wolfgang; Corry, Ben |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 15 |
| Pages of publication | 2601 - 2609 |
| a | 8.5862 ± 0.0001 Å |
| b | 8.7421 ± 0.0001 Å |
| c | 22.2501 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1670.12 ± 0.03 Å3 |
| Cell temperature | 30 K |
| Ambient diffraction temperature | 30 K |
| Number of distinct elements | 5 |
| 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 | 0.0421 |
| Residual factor for significantly intense reflections | 0.0202 |
| Weighted residual factors for all reflections included in the refinement | 0.0228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.659 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.475 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7200623.cif |
| 180337 | 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 7/20/06. |
7200623.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7200623.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200623.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200623.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7200623.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200623.cif |
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Users of the data should acknowledge the original authors of the
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