Crystallography Open Database

Information card for entry 7130880

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Coordinates	7130880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br2 N2 O3 S
Calculated formula	C15 H10 Br2 N2 O3 S
SMILES	Brc1c(Br)cc2ncc(OS(=O)(=O)c3ccc(cc3)C)nc2c1
Title of publication	Electro-oxidation induced O–S cross-coupling of quinoxalinones with sodium sulfinates for synthesizing 2-sulfonyloxylated quinoxalines
Authors of publication	Shi, Shi-Hui; Wei, Jian; Liang, Chun-Miao; Bai, Huan; Zhu, Hai-Tao; Zhang, Yantu; Fu, Feng
Journal of publication	Chemical Communications
Year of publication	2022
a	6.2412 ± 0.0007 Å
b	8.1065 ± 0.0009 Å
c	16.0274 ± 0.0018 Å
α	88.586 ± 0.004°
β	79.678 ± 0.003°
γ	84.807 ± 0.004°
Cell volume	794.47 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0412
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0779
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

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