Crystallography Open Database

Information card for entry 7210398

Preview

Structure parameters

Common name	NAC
Chemical name	N-acetyl-L-cysteine
Formula	C5 H9 N O3 S
Calculated formula	C5 H9 N O3 S
SMILES	SC[C@H](NC(=O)C)C(=O)O
Title of publication	A new conformational polymorph of N-acetyl-l-cysteine. The role of S–H⋯O and C–H⋯O interactions
Authors of publication	Kumar, S. Sudalai; Nangia, Ashwini
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	33
Pages of publication	6498
a	5.1041 ± 0.0007 Å
b	5.9092 ± 0.0008 Å
c	6.5261 ± 0.001 Å
α	96.484 ± 0.012°
β	103.696 ± 0.013°
γ	101.969 ± 0.011°
Cell volume	184.34 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210398.cif
180434	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03.	7210398.cif
87614	2013-08-27	cif/ Adding structures of 7210398, 7210399 via cif-deposit CGI script.	7210398.cif