Crystallography Open Database

Information card for entry 2022082

2022081 << 2022082 >> 2022083

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Coordinates	2022082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 N3 O6
Calculated formula	C17 H27 N3 O6
SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])C)Cc1ccc(O)cc1)[C@@H]([NH3+])C.OCC
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	8.845 ± 0.002 Å
b	9.057 ± 0.002 Å
c	12.364 ± 0.003 Å
α	90°
β	94.56 ± 0.03°
γ	90°
Cell volume	987.3 ± 0.4 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 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	0.0182
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0417
Goodness-of-fit parameter for all reflections included in the refinement	1.1842
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
250661 (current)	2020-04-10	cif/ Adding structures of 2022082 via cif-deposit CGI script.	2022082.cif