Crystallography Open Database

Information card for entry 7248381

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Coordinates	7248381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 F2 N O6 S
Calculated formula	C27 H21 F2 N O6 S
Title of publication	Photocatalyst-free H2O-regulated and regiodivergent multicomponent hydrogenation/bifunctional sulfonylation of alkynes
Authors of publication	Sun, Jie; Wang, Chaodong; Wu, Chunlei; Wang, Wenjian; Zeng, Yue; Song, Shengjie; Chen, Zhiwei; Li, Jianjun
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	6
Pages of publication	3301 - 3307
a	10.2939 ± 0.0004 Å
b	9.7381 ± 0.0004 Å
c	25.5602 ± 0.0011 Å
α	90°
β	91.73 ± 0.002°
γ	90°
Cell volume	2561.06 ± 0.18 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.0574
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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