Crystallography Open Database

Information card for entry 2100477

Preview

Coordinates	2100477.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1R, 2S)-(-)-ephedrine L-(+)-tartrate trihydrate
Formula	C24 H42 N2 O11
Calculated formula	C24 H42 N2 O11
SMILES	c1ccccc1[C@@H]([C@@H](C)[NH2+]C)O.C(=O)([C@H]([C@@H](C(=O)[O-])O)O)[O-].c1ccccc1[C@@H]([C@@H](C)[NH2+]C)O.O.O.O
Title of publication	17 salts of ephedrine: crystal structures and packing analysis
Authors of publication	Edwin A Collier; Roger J Davey; Simon N Black; Ronald J Roberts
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	3
Pages of publication	498 - 505
a	5.9373 ± 0.0002 Å
b	7.0594 ± 0.0002 Å
c	18.3791 ± 0.0008 Å
α	80.254 ± 0.001°
β	88.527 ± 0.002°
γ	66.247 ± 0.002°
Cell volume	694.14 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.2835
Weighted residual factors for all reflections included in the refinement	0.2946
Goodness-of-fit parameter for all reflections included in the refinement	1.311
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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