Crystallography Open Database

Information card for entry 1576845

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Coordinates	1576845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 N O S
Calculated formula	C23 H21 N O S
Title of publication	Photoinduced intramolecular S-α-C(sp3)–H functionalization enabled by an electron donor–acceptor complex-Mediated radical relay
Authors of publication	Xu, Tiantian; Hong, Ran; Lu, Tong; Zhu, Denghua; Yu, Jiong; Wang, Min; Li, Pinhua
Journal of publication	Chemical Science
Year of publication	2026
a	9.1818 ± 0.0004 Å
b	10.1332 ± 0.0004 Å
c	11.5335 ± 0.0005 Å
α	106.943 ± 0.001°
β	106.269 ± 0.002°
γ	97.756 ± 0.001°
Cell volume	957.6 ± 0.07 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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