Crystallography Open Database

Information card for entry 2022045

2022044 << 2022045 >> 2022046

Preview

Coordinates	2022045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N O5
Calculated formula	C13 H19 N O5
SMILES	O=C(OCC)[C@H](NC(=O)C)Cc1ccc(O)cc1.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	7.235 ± 0.002 Å
b	13.056 ± 0.004 Å
c	14.415 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1361.6 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.028
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	0.6573
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
250624 (current)	2020-04-10	cif/ Adding structures of 2022045 via cif-deposit CGI script.	2022045.cif