Crystallography Open Database

Information card for entry 7131053

Preview

Coordinates	7131053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 F4 N2 O4 S
Calculated formula	C24 H22 F4 N2 O4 S
SMILES	S(=O)(=O)(N1[C@H]2N(C(=O)OC(C)(C)C)c3ccccc3[C@@]2(C#Cc2ccc(F)cc2)CC1)C(F)(F)F.S(=O)(=O)(N1[C@@H]2N(C(=O)OC(C)(C)C)c3c([C@]2(C#Cc2ccc(F)cc2)CC1)cccc3)C(F)(F)F
Title of publication	Direct synthesis of C3-alkynyl pyrroloindolines from tryptamines <i>via</i> a visible-light-induced radical cascade reaction.
Authors of publication	Ren, LinLin; Wang, Yonggong; Huo, Yanman; Tong, Xiaogang; Xia, Chengfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
a	10.1699 ± 0.0003 Å
b	10.9182 ± 0.0003 Å
c	22.3255 ± 0.0007 Å
α	76.19 ± 0.001°
β	83.818 ± 0.001°
γ	75.044 ± 0.001°
Cell volume	2322.94 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.492
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
279652 (current)	2022-12-01	cif/ Adding structures of 7131053 via cif-deposit CGI script.	7131053.cif