Crystallography Open Database

Information card for entry 1554989

Preview

Coordinates	1554989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 N4 O4 S2
Calculated formula	C27 H24 N4 O4 S2
SMILES	S(=O)(=O)(N(S(=O)(=O)c1ccccc1)CCC(c1c(c2ccccc2)cccc1)N=N#N)c1ccccc1
Title of publication	Copper-catalyzed 1,3-aminoazidation of arylcyclopropanes: a facile access to 1,3-diamine derivatives
Authors of publication	Wang, Lihong; Wang, Xiaomin; Zhang, Ge; Yang, Shengbiao; Li, Yan; Zhang, Qian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	16
Pages of publication	2934
a	9.943 Å
b	19.423 Å
c	27.408 Å
α	90°
β	94.84°
γ	90°
Cell volume	5274.24 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0899
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	0.819
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
274176 (current)	2022-03-31	cif/1 Fixing some Z values and formulae	1554989.cif
238255	2019-11-24	cif/ Adding structures of 1554989 via cif-deposit CGI script.	1554989.cif