Crystallography Open Database

Information card for entry 2022071

2022070 << 2022071 >> 2022072

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Structure parameters

Formula	C8 H17 N3 O5
Calculated formula	C8 H17 N3 O5
SMILES	O=C(NCC(=O)N[C@H](C(=O)[O-])C)[C@@H]([NH3+])C.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	10.207 ± 0.006 Å
b	4.78 ± 0.003 Å
c	11.955 ± 0.007 Å
α	90°
β	101.39 ± 0.01°
γ	90°
Cell volume	571.8 ± 0.6 Å³
Cell temperature	20 ± 1 K
Ambient diffraction temperature	20 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0136
Residual factor for significantly intense reflections	0.0131
Weighted residual factors for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.0322
Goodness-of-fit parameter for all reflections included in the refinement	1.2761
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
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.	2022071.cif
250650	2020-04-10	cif/ Adding structures of 2022071 via cif-deposit CGI script.	2022071.cif