Crystallography Open Database

Information card for entry 2311613

Preview

Coordinates	2311613.cif
Original IUCr paper	HTML

Structure parameters

Common name	(±)-<i>threo</i>-Ritalinic acid
Chemical name	(<i>R</i>,<i>R</i>)-2-Phenyl-2-(piperidin-2-yl)acetic acid
Formula	C13 H17 N O2
Calculated formula	C13 H17 N O2
SMILES	[O-]C(=O)[C@@H]([C@@H]1[NH2+]CCCC1)c1ccccc1.[O-]C(=O)[C@H]([C@H]1[NH2+]CCCC1)c1ccccc1
Title of publication	Preparation and structural analysis of (±)-threo-ritalinic acid.
Authors of publication	Wyss, Sara; Werner, Irmgard A.; Schweizer, W. Bernd; Ametamey, Simon M.; Milicevic Sephton, Selena
Journal of publication	Acta crystallographica. Section C, Crystal structure communications
Year of publication	2013
Journal volume	69
Journal issue	Pt 11
Pages of publication	1225 - 1228
a	13.495 ± 0.003 Å
b	5.6335 ± 0.0012 Å
c	15.721 ± 0.004 Å
α	90°
β	109.368 ± 0.008°
γ	90°
Cell volume	1127.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1328
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
246025 (current)	2019-12-26	cif/ Adding structures of 2311613 via cif-deposit CGI script.	2311613.cif