Crystallography Open Database

Information card for entry 7159824

Preview

Coordinates	7159824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 F3 N2 O6 S
Calculated formula	C27 H23 F3 N2 O6 S
Title of publication	Electro-oxidative intermolecular C<sub>SP<sup>2</sup></sub>-H amination of heteroarenes <i>via</i> proton-coupled electron transfer.
Authors of publication	Liu, Shuai; Liu, Xin; Zhang, Tian-Shu; Bao, Xiaoyu; Sheng, Xiaoyu; Qi, Zhenjie; Jiang, Dongfang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	13
Pages of publication	2549 - 2553
a	15.06 ± 0.0014 Å
b	17.7122 ± 0.0016 Å
c	9.6717 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2579.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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