Crystallography Open Database

Information card for entry 2022029

2022028 << 2022029 >> 2022030

Preview

Coordinates	2022029.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	9.884 ± 0.006 Å
b	9.253 ± 0.006 Å
c	10.155 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	928.7 ± 0.9 Å³
Cell temperature	75 ± 2 K
Ambient diffraction temperature	75 ± 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	0.0307
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.0666
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
250608 (current)	2020-04-10	cif/ Adding structures of 2022029 via cif-deposit CGI script.	2022029.cif