Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300392
Preview
Coordinates | 2300392.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 | 7.3188 ± 0.0004 Å |
b | 11.2018 ± 0.0006 Å |
c | 24.0156 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1968.89 ± 0.19 Å3 |
Cell temperature | 120 ± 2 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 |
Residual factor for all reflections | 0.0455 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0796 |
Weighted residual factors for all reflections included in the refinement | 0.0843 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176809 (current) | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300392.cif |
135583 | 2015-05-05 | cif/1-2: Fixing some formulae and Z values |
2300392.cif |
97543 | 2014-01-29 | cif/ Adding structures of 2300392, 2300393 via cif-deposit CGI script. |
2300392.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.