Crystallography Open Database

Information card for entry 4135576

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Coordinates	4135576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 O2 S
Calculated formula	C12 H18 O2 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	9.1402 ± 0.0004 Å
b	15.4595 ± 0.0007 Å
c	19.9824 ± 0.0009 Å
α	108.465 ± 0.001°
β	102.614 ± 0.001°
γ	98.584 ± 0.001°
Cell volume	2539.8 ± 0.2 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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