Crystallography Open Database

Information card for entry 2022028

2022027 << 2022028 >> 2022029

Preview

Coordinates	2022028.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	9.853 ± 0.004 Å
b	9.251 ± 0.005 Å
c	10.145 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	924.7 ± 0.7 Å³
Cell temperature	30 ± 2 K
Ambient diffraction temperature	30 ± 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	0.03
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.0868
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
250607 (current)	2020-04-10	cif/ Adding structures of 2022028 via cif-deposit CGI script.	2022028.cif