Crystallography Open Database

Information card for entry 4135332

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Structure parameters

Formula	C29 H33 N O4 S
Calculated formula	C29 H33 N O4 S
SMILES	S(=O)(=O)(N1C[C@H](C2([C@H](C1)C=C)C=C(C(=O)C(=C2)C)C)c1cc(c(O)c(c1)C)C)c1ccc(cc1)C
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

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.	4135332.cif
259525	2020-12-04	cif/ Updating files of 4135332, 4135333 Original log message: Adding full bibliography for 4135332--4135333.cif.	4135332.cif
258690	2020-11-04	cif/ Adding structures of 4135332 via cif-deposit CGI script.	4135332.cif