Crystallography Open Database

Information card for entry 7156958

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Coordinates	7156958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br N2 O S
Calculated formula	C16 H11 Br N2 O S
Title of publication	Direct synthesis of highly functionalized furans from donor-acceptor cyclopropanes via DBU-mediated ring expansion reactions.
Authors of publication	Su, Zhenjie; Xie, Zengyang; Wang, Shan; Luo, Naili; Wang, Cunde
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	31
Pages of publication	7342 - 7351
a	4.73 ± 0.01 Å
b	10.2 ± 0.02 Å
c	16.8 ± 0.02 Å
α	77 ± 0.1°
β	86 ± 0.1°
γ	77.3 ± 0.1°
Cell volume	770 ± 2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1723
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.2162
Weighted residual factors for all reflections included in the refinement	0.2648
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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