Crystallography Open Database

Information card for entry 1545205

Preview

Coordinates	1545205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 Br N O3 S2
Calculated formula	C26 H28 Br N O3 S2
SMILES	BrCCCCSC1=C(N(S(=O)(=O)c2ccc(cc2)C)[C@]2(C=CC(=O)C[C@@H]12)c1ccccc1)C.BrCCCCSC1=C(N(S(=O)(=O)c2ccc(cc2)C)[C@@]2(C=CC(=O)C[C@H]12)c1ccccc1)C
Title of publication	[3 + 2]-Annulation of Prop-2-ynylsulfonium Salts: Access to Hydroindol-5-ones Containing a Methylthio Group.
Authors of publication	Jia, Penghao; Zhang, Qinglong; Jin, Hongxing; Huang, You
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	2
Pages of publication	412 - 415
a	9.5799 ± 0.0013 Å
b	10.7564 ± 0.0019 Å
c	13.2894 ± 0.0017 Å
α	81.768 ± 0.011°
β	69.424 ± 0.007°
γ	87.01 ± 0.011°
Cell volume	1268.8 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
191297 (current)	2017-02-04	cif/ Adding structures of 1545205 via cif-deposit CGI script.	1545205.cif