Crystallography Open Database

Information card for entry 4135574

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Coordinates	4135574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br O S
Calculated formula	C13 H13 Br O S
Title of publication	Rapid Assembly of Tetrasubstituted Furans via Pummerer-Type Rearrangement.
Authors of publication	Haut, Franz-Lucas; Habiger, Christoph; Wein, Lukas A.; Wurst, Klaus; Podewitz, Maren; Magauer, Thomas
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	1216 - 1223
a	9.4303 ± 0.0007 Å
b	15.891 ± 0.0011 Å
c	16.744 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2509.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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