Crystallography Open Database

Information card for entry 4038937

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Coordinates	4038937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N4 O5 S
Calculated formula	C17 H14 N4 O5 S
Title of publication	Regioselective synthesis of heterocyclic N-sulfonyl amidines from heteroaromatic thioamides and sulfonyl azides
Authors of publication	Ilkin, Vladimir; Berseneva, Vera; Beryozkina, Tetyana; Glukhareva, Tatiana; Dianova, Lidia; Dehaen, Wim; Seliverstova, Eugenia; Bakulev, Vasiliy
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2020
Journal volume	16
Pages of publication	2937 - 2947
a	10.21 ± 0.006 Å
b	7.242 ± 0.006 Å
c	26.864 ± 0.015 Å
α	90°
β	97.45 ± 0.05°
γ	90°
Cell volume	1970 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0544
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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