Crystallography Open Database

Information card for entry 7128434

Preview

Coordinates	7128434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F3 N O2
Calculated formula	C20 H22 F3 N O2
SMILES	FC(F)(F)c1ccc2N([C@@]3([C@@](c2c1)(C)[C@@H]1C(=O)CCC1)CCCC3=O)C.FC(F)(F)c1ccc2N([C@]3([C@](c2c1)(C)[C@H]1C(=O)CCC1)CCCC3=O)C
Title of publication	Oxyallyl cation promoted dearomative semipinacol rearrangement: a facile stereodivergent synthesis of spiro-indolines with contiguous quaternary centers.
Authors of publication	Xie, Yu-Yang; Wang, Yun-Peng; Zhao, Xiao-Jing; Wang, Ai-Fang; Chen, Zhi-Min; Tu, Yong-Qiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6632 - 6635
a	10.432 Å
b	10.4321 ± 0.0005 Å
c	32.8983 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3580.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1961
Weighted residual factors for all reflections included in the refinement	0.2081
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
268599 (current)	2021-09-06	cif/ Updating files of 7128433, 7128434, 7128435 Original log message: Adding full bibliography for 7128433--7128435.cif.	7128434.cif
266188	2021-06-06	cif/ Adding structures of 7128433, 7128434, 7128435 via cif-deposit CGI script.	7128434.cif