Crystallography Open Database

Information card for entry 4135332

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Coordinates	4135332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 N O4 S
Calculated formula	C29 H33 N O4 S
Title of publication	Enantioselective Desymmetrization of Bisphenol Derivatives via Ir-Catalyzed Allylic Dearomatization.
Authors of publication	Wang, Ye; Zhang, Wen-Yun; Xie, Jia-Hao; Yu, Zong-Lun; Tan, Jia-Hao; Zheng, Chao; Hou, Xue-Long; You, Shu-Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	45
Pages of publication	19354 - 19359
a	39.5169 ± 0.0007 Å
b	11.9534 ± 0.0002 Å
c	12.6942 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5996.25 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.97 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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