Crystallography Open Database

Information card for entry 1553520

Preview

Coordinates	1553520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H50 N2
Calculated formula	C44 H50 N2
SMILES	n12c3ccccc3c(c1[C@@H]([C@H]([C@@H]2c1[nH]c2c(c1CC)cccc2)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)CC.n12c3ccccc3c(c1[C@H]([C@@H]([C@H]2c1[nH]c2c(c1CC)cccc2)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)CC
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	19.661 ± 0.013 Å
b	10.71 ± 0.007 Å
c	17.118 ± 0.011 Å
α	90°
β	97.306 ± 0.011°
γ	90°
Cell volume	3575 ± 4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1483
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.1849
Weighted residual factors for all reflections included in the refinement	0.221
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235093 (current)	2019-11-23	cif/ Adding structures of 1553520 via cif-deposit CGI script.	1553520.cif