Crystallography Open Database

Information card for entry 7161031

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Coordinates	7161031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H41 N2 O4
Calculated formula	C49 H42 N2 O4
Title of publication	Three-component tandem benzyl-C(sp<sup>3</sup>)-H functionalization <i>via</i> thermally generated arynes with phenazine.
Authors of publication	Zhang, Yajuan; Chai, Fuxiang; Hu, Qiong; Chang, Meng; Qiang, Ruihua; Hu, Yimin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2026
Journal volume	24
Journal issue	6
Pages of publication	1231 - 1236
a	12.6572 ± 0.0016 Å
b	20.628 ± 0.002 Å
c	29.589 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	7725.5 ± 1.6 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.2651
Weighted residual factors for all reflections included in the refinement	0.2765
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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