Crystallography Open Database

Information card for entry 2022064

2022063 << 2022064 >> 2022065

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Coordinates	2022064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H29 N5 O6
Calculated formula	C15 H29 N5 O6
SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])C)Cc1nc[nH]c1)[C@@H]([NH3+])C.OC(C)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	8.741 ± 0.002 Å
b	9.42 ± 0.002 Å
c	11.989 ± 0.002 Å
α	90°
β	95.49 ± 0.03°
γ	90°
Cell volume	982.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0106
Residual factor for significantly intense reflections	0.0106
Weighted residual factors for significantly intense reflections	0.0274
Weighted residual factors for all reflections included in the refinement	0.0274
Goodness-of-fit parameter for all reflections included in the refinement	1.2508
Diffraction radiation wavelength	0.56 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250643 (current)	2020-04-10	cif/ Adding structures of 2022064 via cif-deposit CGI script.	2022064.cif