Crystallography Open Database

Information card for entry 7231773

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Coordinates	7231773.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Triethylammonium 3-[(4-hydroxy-2,2-dioxido-1,2-benzoxathiin-3-yl)methylphenyl]-1,2-benzoxathiin-4-olate 2,2-dioxide
Formula	C29 H31 N O8 S2
Calculated formula	C29 H31 N O8 S2
Title of publication	1,2-Benzoxathiin-4(3H)-one 2,2-dioxide ‒ new enol nucleophile in three-component interaction with benzaldehydes and active methylene nitriles
Authors of publication	Grygoriv, Galyna V.; Lega, Dmitry A.; Chernykh, Valentin P.; Zaprutko, Lucjusz; Gzella, Andrzej K.; Pawełczyk, Anna; Shemchuk, Leonid A.
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	65
Pages of publication	37295
a	9.7287 ± 0.0003 Å
b	16.2803 ± 0.0005 Å
c	18.0736 ± 0.0005 Å
α	90°
β	97.594 ± 0.003°
γ	90°
Cell volume	2837.5 ± 0.15 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 0.1 K
Number of distinct elements	5
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	0.0495
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211827 (current)	2018-11-07	cif/ Adding structures of 7231773, 7231774 via cif-deposit CGI script.	7231773.cif