Crystallography Open Database

Information card for entry 2105465

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Structure parameters

Chemical name	R-(-)-2-methylpiperazine
Formula	C5 H12 N2
Calculated formula	C5 H12 N2
SMILES	C[C@@H]1CNCCN1
Title of publication	Absolute structure of <i>R</i>-({-})-2-methylpiperazine and <i>S</i>-(+)-2-methylpiperazine
Authors of publication	Reibenspies, Joseph; Bhuvanesh, Nattamai
Journal of publication	Acta Crystallographica Section B
Year of publication	2013
Journal volume	69
Journal issue	3
Pages of publication	288 - 293
a	5.213 ± 0.0004 Å
b	8.471 ± 0.0007 Å
c	7.2048 ± 0.0006 Å
α	90°
β	105.362 ± 0.006°
γ	90°
Cell volume	306.79 ± 0.04 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105465.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105465.cif
86703	2013-07-11	cif/ Adding structures of 2105465, 2105466, 2105467, 2105468 via cif-deposit CGI script.	2105465.cif