Crystallography Open Database

Information card for entry 7063356

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Coordinates	7063356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O2 S
Calculated formula	C14 H16 O2 S
Title of publication	On-water synthesis of 3,6-dihydro-2H-thiopyrans: Doyle–Kirmse reaction induced by blue-LEDs and ring-closing metathesis
Authors of publication	Naveen, Ramasamy; Muthusamy, Sengodagounder
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	32
Pages of publication	14305 - 14310
a	7.7176 ± 0.0009 Å
b	8.7676 ± 0.0011 Å
c	10.6594 ± 0.0013 Å
α	84.913 ± 0.005°
β	82.334 ± 0.004°
γ	65.082 ± 0.004°
Cell volume	647.86 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0817
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.185
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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