Crystallography Open Database

Information card for entry 2300392

Preview

Coordinates	2300392.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

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