Crystallography Open Database

Information card for entry 2022023

2022022 << 2022023 >> 2022024

Preview

Coordinates	2022023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N3 O6
Calculated formula	C13 H19 N3 O6
SMILES	O=C(NCC(=O)NCC(=O)[O-])[C@@H]([NH3+])Cc1ccc(O)cc1.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	7.984 ± 0.002 Å
b	9.535 ± 0.003 Å
c	18.352 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1397.1 ± 0.7 Å³
Cell temperature	23 ± 2 K
Ambient diffraction temperature	23 ± 2 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	0.0356
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0425
Weighted residual factors for all reflections included in the refinement	0.0425
Goodness-of-fit parameter for all reflections included in the refinement	0.9844
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
250602 (current)	2020-04-10	cif/ Adding structures of 2022023 via cif-deposit CGI script.	2022023.cif