Crystallography Open Database

Information card for entry 4125906

Preview

Coordinates	4125906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 O4 P2
Calculated formula	C52 H48 O4 P2
SMILES	[C@@H]1(Oc2c(c(cc(c2)c2c3ccccc3cc3c2cccc3)OC)P1C(C)(C)C)[C@H]1Oc2c(c(cc(c2)c2c3ccccc3cc3c2cccc3)OC)P1C(C)(C)C
Title of publication	Total Synthesis and Stereochemical Assignment of Delavatine A: Rh-Catalyzed Asymmetric Hydrogenation of Indene-Type Tetrasubstituted Olefins and Kinetic Resolution through Pd-Catalyzed Triflamide-Directed C-H Olefination.
Authors of publication	Zhang, Zhongyin; Wang, Jinxin; Li, Jian; Yang, Fan; Liu, Guodu; Tang, Wenjun; He, Weiwei; Fu, Jian-Jun; Shen, Yun-Heng; Li, Ang; Zhang, Wei-Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	15
Pages of publication	5558 - 5567
a	8.2974 ± 0.0001 Å
b	8.2974 ± 0.0001 Å
c	62.6514 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4313.35 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197435 (current)	2017-06-05	cif/ Updating files of 4125903, 4125904, 4125905, 4125906, 4125907 Original log message: Adding full bibliography for 4125903--4125907.cif.	4125906.cif
195213	2017-04-06	cif/ Adding structures of 4125906 via cif-deposit CGI script.	4125906.cif