Crystallography Open Database

Information card for entry 1555033

Preview

Coordinates	1555033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.25 H25.5 Cl0.5 N3 O6 S2
Calculated formula	C29.25 H25.5 Cl0.5 N3 O6 S2
SMILES	c1(c2c(cccc2)n(C)n1=O)C(=O)c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.C(Cl)Cl
Title of publication	Silver-catalyzed nitration/annulation of 2-alkynylanilines for a tunable synthesis of nitrated indoles and indazole-2-oxides
Authors of publication	Zhang, Tian-Shu; Wang, Rong; Cai, Pei-Jun; Hao, Wen-Juan; Tu, Shu-Jiang; Jiang, Bo
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2968
a	12.7222 ± 0.0013 Å
b	31.291 ± 0.003 Å
c	7.7018 ± 0.0007 Å
α	90°
β	104.211 ± 0.003°
γ	90°
Cell volume	2972.2 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1485
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1797
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238282 (current)	2019-11-24	cif/ Adding structures of 1555032, 1555033 via cif-deposit CGI script.	1555033.cif