Crystallography Open Database

Information card for entry 2022036

2022035 << 2022036 >> 2022037

Preview

Coordinates	2022036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 N6 O7
Calculated formula	C22 H36 N6 O7
SMILES	O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H]1CCC3)C)C)C)C)CCC2.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	10.128 ± 0.001 Å
b	12.486 ± 0.001 Å
c	19.507 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2466.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0173
Residual factor for significantly intense reflections	0.0172
Weighted residual factors for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.0393
Goodness-of-fit parameter for all reflections included in the refinement	1.1634
Diffraction radiation wavelength	0.5583 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250615 (current)	2020-04-10	cif/ Adding structures of 2022036 via cif-deposit CGI script.	2022036.cif