Crystallography Open Database

Information card for entry 2022046

2022045 << 2022046 >> 2022047

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Coordinates	2022046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H28 N4 O5
Calculated formula	C18 H28 N4 O5
SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])C)Cc1ccccc1)[C@@H]([NH3+])C.O=CN(C)C
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	9.598 ± 0.002 Å
b	8.939 ± 0.001 Å
c	12.17 ± 0.001 Å
α	90°
β	108.75 ± 0.01°
γ	90°
Cell volume	988.7 ± 0.3 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	0.0115
Residual factor for significantly intense reflections	0.0114
Weighted residual factors for significantly intense reflections	0.0303
Weighted residual factors for all reflections included in the refinement	0.0303
Goodness-of-fit parameter for all reflections included in the refinement	1.234
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
250625 (current)	2020-04-10	cif/ Adding structures of 2022046 via cif-deposit CGI script.	2022046.cif