Crystallography Open Database

Information card for entry 7243526

Preview

Coordinates	7243526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br N3 O
Calculated formula	C20 H16 Br N3 O
SMILES	Brc1c(C(=O)Nc2c3ncccc3c(cc2)C(C)(C#N)C)cccc1
Title of publication	Metal-free site-selective C‒H cyanoalkylation of 8-aminoquinoline and aniline-derived amides with azobisisobutyronitrile
Authors of publication	Zhao, Mengfei; Qin, Zengxin; Zhang, Kaixin; Li, Jizhen
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	49
Pages of publication	30719 - 30724
a	13.4703 ± 0.0003 Å
b	14.2884 ± 0.0003 Å
c	9.0192 ± 0.0002 Å
α	90°
β	97.198 ± 0.001°
γ	90°
Cell volume	1722.24 ± 0.07 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0556
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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