Crystallography Open Database

Information card for entry 1555032

Preview

Coordinates	1555032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 N2 O4 S
Calculated formula	C27 H20 N2 O4 S
SMILES	n1(S(=O)(=O)c2ccc(cc2)C)c(cc2c1ccc(N(=O)=O)c2)c1c(cccc1)c1ccccc1
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	9.0601 ± 0.0008 Å
b	9.927 ± 0.0009 Å
c	13.5869 ± 0.0012 Å
α	82.759 ± 0.002°
β	78.19 ± 0.001°
γ	83.39 ± 0.002°
Cell volume	1181.56 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1066
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1465
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
238282 (current)	2019-11-24	cif/ Adding structures of 1555032, 1555033 via cif-deposit CGI script.	1555032.cif