Crystallography Open Database

Information card for entry 2022020

2022019 << 2022020 >> 2022021

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Structure parameters

Formula	C8 H16 N2 O3 S
Calculated formula	C8 H16 N2 O3 S
SMILES	[NH3+][C@H](C)C(=O)N[C@@H](CCSC)C(=O)[O-].[NH3+][C@@H](C)C(=O)N[C@H](CCSC)C(=O)[O-]
Title of publication	TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Authors of publication	Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
Journal of publication	Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
Year of publication	2020
Journal volume	76
Journal issue	3
a	13.089 ± 0.002 Å
b	5.329 ± 0.001 Å
c	15.921 ± 0.006 Å
α	90°
β	108.57 ± 0.02°
γ	90°
Cell volume	1052.7 ± 0.5 Å³
Cell temperature	100 ± 5 K
Ambient diffraction temperature	100 ± 5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.0578
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2022020.cif
250599	2020-04-10	cif/ Adding structures of 2022020 via cif-deposit CGI script.	2022020.cif