Crystallography Open Database

Information card for entry 1554444

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Structure parameters

Formula	C26 H21 N O2
Calculated formula	C26 H21 N O2
SMILES	O(C(=O)C(c1nc2c(c3c1c1c(cc3)cccc1)c1ccccc1cc2)C)CC
Title of publication	Cobalt-catalyzed radical cyclization of isocyanides forming phenanthridine derivatives
Authors of publication	Liu, Xiangyu; Wu, Chengjuan; Zhang, Jing; Shi, Yihan; Zhang, Shengnan; Geng, Yan; Tung, Chen-Ho; Wang, Wenguang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	20
Pages of publication	2997
a	7.4718 ± 0.0009 Å
b	10.17 ± 0.0013 Å
c	13.6849 ± 0.0015 Å
α	80.313 ± 0.01°
β	76.092 ± 0.01°
γ	74.405 ± 0.011°
Cell volume	966.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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