Crystallography Open Database

Information card for entry 7128433

Preview

Coordinates	7128433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 F3 N O2
Calculated formula	C20 H21.5 F3 N O2
SMILES	O=C1[C@H]([C@]2(c3c(N([C@]42C(=O)CCC4)C)ccc(C(F)(F)F)c3)C)CCC1.N1(C)[C@@]2(CCCC2=O)[C@](C)([C@@H]2C(=O)CCC2)c2c1ccc(c2)C(F)(F)F
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	10.2944 ± 0.0006 Å
b	12.0674 ± 0.0007 Å
c	15.9401 ± 0.0008 Å
α	68.586 ± 0.002°
β	89.702 ± 0.003°
γ	78.26 ± 0.003°
Cell volume	1799.73 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1297
Residual factor for significantly intense reflections	0.0924
Weighted residual factors for significantly intense reflections	0.2598
Weighted residual factors for all reflections included in the refinement	0.2891
Goodness-of-fit parameter for all reflections included in the refinement	1.634
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7128433.cif
268599	2021-09-06	cif/ Updating files of 7128433, 7128434, 7128435 Original log message: Adding full bibliography for 7128433--7128435.cif.	7128433.cif
266188	2021-06-06	cif/ Adding structures of 7128433, 7128434, 7128435 via cif-deposit CGI script.	7128433.cif