Crystallography Open Database

Information card for entry 4125907

Preview

Coordinates	4125907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 O3 P
Calculated formula	C26 H25 O3 P
SMILES	[P@@]1(=O)(COc2c1c(OC)cc(c2)c1c2ccccc2cc2ccccc12)C(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	8.1168 ± 0.0007 Å
b	9.4474 ± 0.0009 Å
c	29.166 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2236.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
197435 (current)	2017-06-05	cif/ Updating files of 4125903, 4125904, 4125905, 4125906, 4125907 Original log message: Adding full bibliography for 4125903--4125907.cif.	4125907.cif
195214	2017-04-06	cif/ Adding structures of 4125907 via cif-deposit CGI script.	4125907.cif