Crystallography Open Database

Information card for entry 4038887

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Coordinates	4038887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Br2 F O2 S
Calculated formula	C10 H7 Br2 F O2 S
Title of publication	A protocol for stereoselective construction of highly functionalized dienyl sulfonyl fluoride warheads.
Authors of publication	Zhang, Zai-Wei; Wang, Shi-Meng; Fang, Wan-Yin; Lekkala, Ravindar; Qin, Hua-Li
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	7.12 ± 0.0006 Å
b	7.8736 ± 0.0006 Å
c	21.6656 ± 0.0019 Å
α	90°
β	93.465 ± 0.001°
γ	90°
Cell volume	1212.35 ± 0.17 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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