Crystallography Open Database

Information card for entry 7251771

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Coordinates	7251771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 N O5 S2
Calculated formula	C31 H33 N O5 S2
Title of publication	Diastereoselective Construction of Complex Spiroheterocycles via γ-C(sp³)–H Functionalization of 1,1-Disubstituted Cyclohexanes with Diverse Bifunctional Reagents
Authors of publication	Mutra, Mohana Reddy; Chandana, T. L.; Chen, Hsing-Yin; Wang, Yun-Jou; Wang, Jeh-Jeng
Journal of publication	Green Chemistry
Year of publication	2026
a	17.9254 ± 0.0008 Å
b	20.1083 ± 0.0008 Å
c	17.3647 ± 0.0007 Å
α	90°
β	115.764 ± 0.001°
γ	90°
Cell volume	5636.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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