Crystallography Open Database

Information card for entry 2022066

2022065 << 2022066 >> 2022067

Preview

Coordinates	2022066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N2 O5
Calculated formula	C10 H14 N2 O5
SMILES	O=C1N(C=C(C(=O)N1)C)[C@@H]1O[C@@H]([C@@H](O)C1)CO
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	4.8462 ± 0.0019 Å
b	13.901 ± 0.006 Å
c	16.316 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1099.2 ± 0.8 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 K
Number of distinct elements	4
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	0.0213
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	0.9073
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
250645 (current)	2020-04-10	cif/ Adding structures of 2022066 via cif-deposit CGI script.	2022066.cif