Crystallography Open Database

Information card for entry 7157122

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Coordinates	7157122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 F3 N O S
Calculated formula	C19 H16 F3 N O S
Title of publication	Phosphonium ylide catalysis: a divergent diastereoselective approach to synthesize cyclic ketene acetals [thia(zolidines/zinanes)] from β-ketothioamides and dihaloalkanes.
Authors of publication	Ansari, Monish Arbaz; Yadav, Dhananjay; Soni, Sonam; Singh, Maya Shankar
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	41
Pages of publication	9151 - 9162
a	11.2395 ± 0.0013 Å
b	9.4816 ± 0.0009 Å
c	32.652 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3479.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0627
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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