Crystallography Open Database

Information card for entry 7210399

Preview

Coordinates	7210399.cif
Original paper (by DOI)	HTML

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	6.0684 ± 0.0006 Å
b	7.6372 ± 0.0009 Å
c	16.005 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	741.76 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.0864
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
180434 (current)	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.	7210399.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7210399.cif
87614	2013-08-27	cif/ Adding structures of 7210398, 7210399 via cif-deposit CGI script.	7210399.cif