Crystallography Open Database

Information card for entry 2022031

2022030 << 2022031 >> 2022032

Preview

Coordinates	2022031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O4
Calculated formula	C17 H21 N O4
SMILES	Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35)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	7.431 ± 0.006 Å
b	13.769 ± 0.009 Å
c	14.944 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1529 ± 2 Å³
Cell temperature	25 K
Ambient diffraction temperature	25 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	0.0178
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0318
Weighted residual factors for all reflections included in the refinement	0.0324
Goodness-of-fit parameter for all reflections included in the refinement	0.7185
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250610 (current)	2020-04-10	cif/ Adding structures of 2022031 via cif-deposit CGI script.	2022031.cif