Crystallography Open Database

Information card for entry 1553104

Preview

Coordinates	1553104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O3 S
Calculated formula	C16 H17 N O3 S
SMILES	S(=O)(=O)(N1CC=C2[C@]3(O[C@H](C=C3)C2)C1)c1ccc(cc1)C.S(=O)(=O)(N1CC=C2[C@@]3(O[C@@H](C=C3)C2)C1)c1ccc(cc1)C
Title of publication	One pot cascade synthesis of fused heterocycles from furan-tethered terminal alkynes and aldehydes in the presence of amines and CuBr
Authors of publication	Zhang, Yan-Yan; Hao, Jian; Shi, Min
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	4
Pages of publication	394
a	8.3878 ± 0.0016 Å
b	9.8582 ± 0.0018 Å
c	19.139 ± 0.003 Å
α	76.354 ± 0.004°
β	84.421 ± 0.004°
γ	73.985 ± 0.004°
Cell volume	1477.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0612
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
233600 (current)	2019-11-23	cif/ Adding structures of 1553103, 1553104, 1553105 via cif-deposit CGI script.	1553104.cif