Crystallography Open Database

Information card for entry 1554895

Preview

Coordinates	1554895.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-ethyl-3-nitro-1-tosyl-1H-indazole
Formula	C16 H15 N3 O4 S
Calculated formula	C16 H15 N3 O4 S
SMILES	S(=O)(=O)(n1nc(N(=O)=O)c2c1cc(cc2)CC)c1ccc(cc1)C
Title of publication	Palladium-catalyzed direct C‒H nitration and intramolecular C‒H functionalization for the synthesis of 3-nitro-1-(phenylsulfonyl)-1H-indazole derivatives
Authors of publication	Wang, Guodong; Sun, Jian; Wang, Kai; Han, Junfen; Li, Hongshuang; Duan, Guiyun; You, Guirong; Li, Furong; Xia, Chengcai
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1608
a	14.05 ± 0.0011 Å
b	8.3338 ± 0.0006 Å
c	14.2852 ± 0.0011 Å
α	90°
β	101.509 ± 0.001°
γ	90°
Cell volume	1639 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
238185 (current)	2019-11-24	cif/ Adding structures of 1554895 via cif-deposit CGI script.	1554895.cif