Crystallography Open Database

Information card for entry 1547100

Preview

Coordinates	1547100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H30 N2 O4 S
Calculated formula	C25 H30 N2 O4 S
SMILES	c1(ccccc1)/C=C(\CCC1C(C(c2ccccc2)=NN1S(=O)(=O)C)(C)C)C(=O)OCC
Title of publication	Photocatalytic Hydrazonyl Radical-Mediated Radical Cyclization/Allylation Cascade: Synthesis of Dihydropyrazoles and Tetrahydropyridazines.
Authors of publication	Zhao, Quan-Qing; Chen, Jun; Yan, Dong-Mei; Chen, Jia-Rong; Xiao, Wen-Jing
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3620 - 3623
a	16.0693 ± 0.0016 Å
b	54.037 ± 0.005 Å
c	10.9426 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	9501.9 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
200619 (current)	2017-09-12	cif/ Adding structures of 1547100 via cif-deposit CGI script.	1547100.cif