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Information card for entry 7212527
Preview
| Coordinates | 7212527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 D7 N O2 |
|---|---|
| Calculated formula | C3 D7 N O2 |
| SMILES | O=C([O-])[C@@]([N+]([2H])([2H])[2H])(C([2H])([2H])[2H])[2H] |
| Title of publication | The effect of pressure on the crystal structure of l-alanine |
| Authors of publication | Funnell, Nicholas P.; Dawson, Alice; Francis, Duncan; Lennie, Alistair R.; Marshall, William G.; Moggach, Stephen A.; Warren, John E.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 9 |
| Pages of publication | 2573 |
| a | 5.783 ± 0.0005 Å |
| b | 12.2194 ± 0.0009 Å |
| c | 5.7287 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 404.82 ± 0.05 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Cell measurement pressure | 1.025 ± 0.014 kPa |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 1.183 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212527.cif |
| 180456 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/25. |
7212527.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7212527.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7212527.cif |
| 93079 | 2014-01-12 | cif/ Adding structures of 7212524, 7212525, 7212526, 7212527, 7212528, 7212529, 7212530, 7212531, 7212532, 7212533, 7212534, 7212535, 7212536, 7212537 via cif-deposit CGI script. |
7212527.cif |
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Users of the data should acknowledge the original authors of the
structural data.