Crystallography Open Database

Information card for entry 4133808

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Structure parameters

Formula	C27 H37 N O3 S Si
Calculated formula	C27 H37 N O3 S Si
SMILES	S(=O)(=O)(N1CC2=CC[C@H](O[Si](CC)(CC)CC)[C@H]([C@@H]2C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1CC2=CC[C@@H](O[Si](CC)(CC)CC)[C@@H]([C@H]2C1)c1ccccc1)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	14.031 ± 0.003 Å
b	8.0495 ± 0.0016 Å
c	23.718 ± 0.005 Å
α	90°
β	92.79 ± 0.03°
γ	90°
Cell volume	2675.6 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.1765
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	4133808.cif
245401	2019-12-20	cif/ Adding structures of 4133806, 4133807, 4133808, 4133809 via cif-deposit CGI script.	4133808.cif