Crystallography Open Database

Information card for entry 4133806

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Structure parameters

Formula	C25 H41 N O3 S Si
Calculated formula	C25 H41 N O3 S Si
SMILES	S(=O)(=O)(N1CC2=CC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]([C@H]2C1)C)c1ccc(cc1)C.S(=O)(=O)(N1CC2=CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]([C@@H]2C1)C)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	8.209 ± 0.0016 Å
b	10.695 ± 0.002 Å
c	15.832 ± 0.003 Å
α	93.56 ± 0.03°
β	102.64 ± 0.03°
γ	101.65 ± 0.03°
Cell volume	1320.1 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.1081
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.245
Weighted residual factors for all reflections included in the refinement	0.2645
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	4133806.cif
245401	2019-12-20	cif/ Adding structures of 4133806, 4133807, 4133808, 4133809 via cif-deposit CGI script.	4133806.cif