Crystallography Open Database

Information card for entry 7156576

Preview

Coordinates	7156576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Br N3 O5 S2
Calculated formula	C26 H22 Br N3 O5 S2
Title of publication	Construction of spirothioureas having an amino quaternary stereogenic center via a [3 + 2] annulation of 3-isothiocyanato oxindoles with 2-aminoacrylates.
Authors of publication	Gui, Hou-Ze; Wei, Yin; Shi, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	47
Pages of publication	9218 - 9222
a	11.1459 ± 0.0003 Å
b	12.2398 ± 0.0004 Å
c	12.471 ± 0.0004 Å
α	67.383 ± 0.001°
β	76.829 ± 0.001°
γ	77.617 ± 0.001°
Cell volume	1513.89 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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