Crystallography Open Database

Information card for entry 4125905

Preview

Coordinates	4125905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 F3 N O3 S
Calculated formula	C14 H17 F3 N O3 S
SMILES	S(=O)(=O)(NCC[C@H]1c2c(cc(OC)cc2)C[C@H]1C)C(F)(F)F
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	4.99 ± 0.0001 Å
b	10.5256 ± 0.0002 Å
c	29.4272 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1545.6 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.029
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4125905.cif
195212	2017-04-06	cif/ Adding structures of 4125905 via cif-deposit CGI script.	4125905.cif