Crystallography Open Database

Information card for entry 1559016

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Structure parameters

Chemical name	(Z)-(3-Benzyl-2-((2-fluorophenyl)imino)thiazolidin-4-yl)methanol
Formula	C17 H17 F N2 O S
Calculated formula	C17 H17 F N2 O S
SMILES	S1/C(=N\c2c(F)cccc2)N(C(C1)CO)Cc1ccccc1
Title of publication	3-Aminooxetanes: versatile 1,3-amphoteric molecules for intermolecular annulation reactions
Authors of publication	Lai, Zengwei; Zhang, Renwei; Feng, Qiang; Sun, Jianwei
Journal of publication	Chemical Science
Year of publication	2020
a	9.707 ± 0.0003 Å
b	12.3991 ± 0.0006 Å
c	13.7578 ± 0.0006 Å
α	110.62 ± 0.004°
β	90.804 ± 0.003°
γ	101.885 ± 0.003°
Cell volume	1509.77 ± 0.12 Å³
Cell temperature	102 ± 3 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559016.cif
256236	2020-09-09	cif/ Adding structures of 1559016, 1559017 via cif-deposit CGI script.	1559016.cif