Crystallography Open Database

Information card for entry 4133809

Preview

Structure parameters

Formula	C30 H42 F N O3 S Si
Calculated formula	C30 H42 F N O3 S Si
SMILES	S(=O)(=O)(N1C[C@@H]2[C@H]([C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CC=C2C1)c1ccc(F)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)CC=C2C1)c1ccc(F)cc1)c1ccc(cc1)C
Title of publication	Hydrosilylation-Promoted Furan Diels-Alder Cycloadditions with Stereoselectivity Controlled by the Silyl Group.
Authors of publication	Liu, Zhi-Yun; Zhang, Ming; Wang, Xiao-Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	8.3949 ± 0.0005 Å
b	10.5821 ± 0.0006 Å
c	17.3603 ± 0.0009 Å
α	93.464 ± 0.005°
β	90.484 ± 0.005°
γ	105.891 ± 0.005°
Cell volume	1480.07 ± 0.15 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1596
Residual factor for significantly intense reflections	0.1227
Weighted residual factors for significantly intense reflections	0.3349
Weighted residual factors for all reflections included in the refinement	0.3566
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133809.cif
245401	2019-12-20	cif/ Adding structures of 4133806, 4133807, 4133808, 4133809 via cif-deposit CGI script.	4133809.cif