Crystallography Open Database

Information card for entry 1555794

Preview

Coordinates	1555794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br N O2 S
Calculated formula	C18 H14 Br N O2 S
SMILES	s1nc(c(c1c1ccc(cc1)Br)C(=O)OCC)c1ccccc1
Title of publication	Synthesis of Isothiazole via the Rhodium-Catalyzed Transannulation of 1,2,3-Thiadiazoles with Nitriles.
Authors of publication	Seo, Boram; Kim, Ya Gob; Lee, Phil Ho
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	19
Pages of publication	5050 - 5053
a	9.5374 ± 0.0011 Å
b	9.5911 ± 0.0012 Å
c	9.782 ± 0.001 Å
α	102.386 ± 0.005°
β	108.954 ± 0.004°
γ	91.485 ± 0.006°
Cell volume	822.15 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0455
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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