Crystallography Open Database

Information card for entry 2022038

2022037 << 2022038 >> 2022039

Preview

Coordinates	2022038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2
Calculated formula	C16 H17 N O2
SMILES	o1c(=O)cc(c2cc3c4c(c12)CCCN4CCC3)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	8.5755 ± 0.0003 Å
b	10.1627 ± 0.0003 Å
c	14.2676 ± 0.0002 Å
α	90°
β	95.249 ± 0.002°
γ	90°
Cell volume	1238.21 ± 0.06 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0577
Goodness-of-fit parameter for all reflections included in the refinement	1.0322
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
250617 (current)	2020-04-10	cif/ Adding structures of 2022038 via cif-deposit CGI script.	2022038.cif