Crystallography Open Database

Information card for entry 2022081

2022080 << 2022081 >> 2022082

Preview

Structure parameters

Formula	C6 H15 Cl N2 O3
Calculated formula	C6 H15 Cl N2 O3
SMILES	[Cl-].O=C([O-])[C@@H]([NH3+])CC[C@@H](O)C[NH3+]
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	5.4315 ± 0.0001 Å
b	9.8019 ± 0.0001 Å
c	17.3505 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	923.72 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0147
Residual factor for significantly intense reflections	0.0145
Weighted residual factors for significantly intense reflections	0.0367
Weighted residual factors for all reflections included in the refinement	0.0368
Goodness-of-fit parameter for all reflections included in the refinement	1.1883
Diffraction radiation wavelength	0.475 Å
Diffraction radiation type	synchrotron
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.	2022081.cif
250660	2020-04-10	cif/ Adding structures of 2022081 via cif-deposit CGI script.	2022081.cif