Crystallography Open Database

Information card for entry 1555793

Preview

Coordinates	1555793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 Br2 N2 O4 S2
Calculated formula	C30 H22 Br2 N2 O4 S2
SMILES	Brc1ccc(cc1)c1c(c(c2ccc(cc2)c2c(c(c3ccc(Br)cc3)ns2)C(=O)OCC)sn1)C(=O)OCC
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	7.9207 ± 0.0011 Å
b	9.0758 ± 0.0012 Å
c	11.1924 ± 0.0015 Å
α	80.79 ± 0.008°
β	71.85 ± 0.008°
γ	65.087 ± 0.007°
Cell volume	693.02 ± 0.17 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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