Crystallography Open Database

Information card for entry 1553519

Preview

Coordinates	1553519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 F2 N2 O2
Calculated formula	C36 H32 F2 N2 O2
SMILES	Fc1ccc(C[C@@H]2[C@H]([C@@H](N(C2=O)c2ccccc2C(=O)CC)c2[nH]c3c(c2CC)cccc3)c2ccc(F)cc2)cc1
Title of publication	Diastereo- and enantioselective construction of biologically important pyrrolo[1,2-a]indole scaffolds via catalytic asymmetric [3 + 2] cyclodimerizations of 3-alkyl-2-vinylindoles
Authors of publication	Zhu, Zi-Qi; Yin, Lei; Wang, Yang; Shen, Yang; Li, Can; Mei, Guang-Jian; Shi, Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	1
Pages of publication	57
a	11.5593 ± 0.0003 Å
b	14.0068 ± 0.0003 Å
c	17.8914 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2896.78 ± 0.12 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	5
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	0.0409
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.821
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
235091 (current)	2019-11-23	cif/ Adding structures of 1553519 via cif-deposit CGI script.	1553519.cif