Crystallography Open Database

Information card for entry 2022016

2022015 << 2022016 >> 2022017

Preview

Coordinates	2022016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N2 O2 S
Calculated formula	C9 H14 N2 O2 S
SMILES	S=C1NC(=C(C(N1)C)C(=O)OCC)C
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	7.2934 ± 0.0002 Å
b	7.8145 ± 0.0002 Å
c	10.2181 ± 0.0003 Å
α	87.055 ± 0.001°
β	70.569 ± 0.001°
γ	72.898 ± 0.001°
Cell volume	524.22 ± 0.03 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.019
Weighted residual factors for all reflections included in the refinement	0.019
Goodness-of-fit parameter for all reflections included in the refinement	1.0767
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
250595 (current)	2020-04-10	cif/ Adding structures of 2022016 via cif-deposit CGI script.	2022016.cif