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Information card for entry 2300393
Preview
| Coordinates | 2300393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | L-(-)Ephedrine hemihydrate |
|---|---|
| Chemical name | (1R,2S)-(-)-2-(N-methylamino)-1-phenylpropan-1-ol hemihydrate |
| Formula | C10 H16 N O1.5 |
| Calculated formula | C10 H16 N O1.5 |
| SMILES | CN[C@@H]([C@H](c1ccccc1)O)C.O |
| Title of publication | A perdeuterated cryoprotectant for neutron studies and a demonstration of its use for neutron powder diffraction onL-(−)-ephedrine hemihydrate |
| Authors of publication | Krebs, Frederik C.; Jørgensen, Mikkel; Lebech, Bente; Frydenvang, Karla |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2001 |
| Journal volume | 34 |
| Journal issue | 2 |
| Pages of publication | 203 |
| a | 7.3105 ± 0.0012 Å |
| b | 11.1878 ± 0.0006 Å |
| c | 23.979 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1961.2 ± 0.5 Å3 |
| Cell temperature | 6 ± 1 K |
| Ambient diffraction temperature | 293 ± 2 K |
| 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 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
2300393.cif |
| 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. |
2300393.cif |
| 135583 | 2015-05-05 | cif/1-2: Fixing some formulae and Z values |
2300393.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. |
2300393.cif |
| 97543 | 2014-01-29 | cif/ Adding structures of 2300392, 2300393 via cif-deposit CGI script. |
2300393.cif |
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Users of the data should acknowledge the original authors of the
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