Crystallography Open Database

Information card for entry 1559190

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Coordinates	1559190.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SP34Cl
Formula	C21 H19 Cl N4
Calculated formula	C21 H19 Cl N4
SMILES	Clc1ccc(CC(c2nn3c(c4ncccc4)ccnc3c2)(C)C)cc1
Title of publication	Temperature-modulated selective C(sp3)−H or C(sp2)−H arylation through palladium catalysis
Authors of publication	Gogula, Thirupathi; Zhang, Jinquan; Reddy, Madhava; Zhang, Shuaizhong; Zou, Hongbin
Journal of publication	Chemical Science
Year of publication	2020
a	8.907 ± 0.006 Å
b	10.254 ± 0.009 Å
c	11.143 ± 0.009 Å
α	68.74 ± 0.04°
β	87.11 ± 0.04°
γ	66.43 ± 0.04°
Cell volume	864 ± 1.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0487
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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