Crystallography Open Database

Information card for entry 1553105

Preview

Coordinates	1553105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O3 S
Calculated formula	C17 H19 N O3 S
SMILES	S(=O)(=O)(N1C[C@@H]2[C@@]3(O[C@@H](C=C3)C2=C)CC1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@]3(O[C@H](C=C3)C2=C)CC1)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	14.5933 ± 0.0018 Å
b	9.6858 ± 0.0012 Å
c	11.3977 ± 0.0014 Å
α	90°
β	92.745 ± 0.003°
γ	90°
Cell volume	1609.2 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1553105.cif