Crystallography Open Database

Information card for entry 4511431

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Structure parameters

Formula	C9 H17 N O6
Calculated formula	C9 H17 N O6
SMILES	O=C(O)[C@H](O)[C@@H](O)C(=O)[O-].[NH2+]1[C@@H](CCC1)C
Title of publication	Dielectrically Controlled Enantiomeric Resolution (DCR) of (R)- and (S)-2-Methylpyrrolidine by (R,R)-Tartaric Acid
Authors of publication	Sakurai, Rumiko; Yuzawa, Atsushi; Sakai, Kenichi; Hirayama, Noriaki
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	7
Pages of publication	1606
a	4.9095 ± 0.0009 Å
b	17.009 ± 0.003 Å
c	6.6979 ± 0.0011 Å
α	90°
β	101.833 ± 0.015°
γ	90°
Cell volume	547.43 ± 0.17 Å³
Cell temperature	293.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	0.781
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4511431.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4511431.cif
118590	2014-06-30	cif/ Adding structures of 4511431 via cif-deposit CGI script.	4511431.cif