Crystallography Open Database

Information card for entry 2022011

2022010 << 2022011 >> 2022012

Preview

Coordinates	2022011.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H13 N O5
Calculated formula	C7 H13 N O5
SMILES	O=C(O)[C@H]1N(C[C@H](O)C1)C(=O)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	9.902 ± 0.003 Å
b	9.248 ± 0.003 Å
c	10.166 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	930.9 ± 0.5 Å³
Cell temperature	9 ± 2 K
Ambient diffraction temperature	9 ± 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	0.0558
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	0.9388
Diffraction radiation wavelength	0.5166 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250590 (current)	2020-04-10	cif/ Adding structures of 2022011 via cif-deposit CGI script.	2022011.cif