Crystallography Open Database

Information card for entry 1546297

Preview

Structure parameters

Formula	C19 H29 N O4 S
Calculated formula	C19 H29 N O4 S
SMILES	S1(=O)(OCC(C)(C)COCC(C)(C)CO/C(c2ccccc2)=C\N=1)C
Title of publication	Diversity-Oriented Synthesis of Heterocycles and Macrocycles by Controlled Reactions of Oxetanes with α-Iminocarbenes
Authors of publication	Guarnieri-Ibáñez, Alejandro; Medina, Florian; Besnard, Céline; Kidd, Sarah L.; Spring, David R.; Lacour, Jerome
Journal of publication	Chem. Sci.
Year of publication	2017
a	17.4991 ± 0.0002 Å
b	5.6744 ± 0.00006 Å
c	20.5923 ± 0.0003 Å
α	90°
β	107.156 ± 0.0013°
γ	90°
Cell volume	1953.77 ± 0.04 Å³
Cell temperature	181 ± 2 K
Ambient diffraction temperature	181 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546297.cif
197752	2017-06-13	cif/ Adding structures of 1546294, 1546295, 1546296, 1546297, 1546298, 1546299, 1546300 via cif-deposit CGI script.	1546297.cif