Crystallography Open Database

Information card for entry 1502412

Preview

Coordinates	1502412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H31 Cl3 N2
Calculated formula	C46 H31 Cl3 N2
SMILES	ClC(Cl)Cl.n1(c(c(c2c1cccc2)c1ccccc1)c1ccccc1)c1nc(c(c2c1c1c(cc2)cccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis of 1-aminoisoquinolines via Rh(III)-catalyzed oxidative coupling.
Authors of publication	Wei, Xiaohong; Zhao, Miao; Du, Zhengyin; Li, Xingwei
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	4636 - 4639
a	38.344 ± 0.011 Å
b	11.346 ± 0.003 Å
c	18.236 ± 0.005 Å
α	90°
β	112.657 ± 0.008°
γ	90°
Cell volume	7321 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1258
Residual factor for significantly intense reflections	0.0846
Weighted residual factors for significantly intense reflections	0.2255
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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