Crystallography Open Database

Information card for entry 1555110

Preview

Coordinates	1555110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 O3 S
Calculated formula	C26 H20 O3 S
Title of publication	A formal [4 + 2] cycloaddition of sulfur-containing alkylidene heterocycles with allenic compounds
Authors of publication	Dočekal, Vojtěch; Formánek, Bedřich; Císařová, Ivana; Veselý, Jan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3259
a	7.9759 ± 0.0004 Å
b	16.1628 ± 0.0008 Å
c	31.7213 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4089.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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