Crystallography Open Database

Information card for entry 7123298

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Structure parameters

Chemical name	5-bromo-N-(tert-butyl)-2-(pyridin-2-yl)aniline
Formula	C15 H17 Br N2
Calculated formula	C15 H17 Br N2
Title of publication	Ruthenium-catalyzed ortho-selective CAr-H amination of heteroaryl arenes with di-tert-butyldiaziridinone
Authors of publication	Gou, Xue-Ya; Li, Yuke; Wang, Xin-Gang; Liu, Hong-Chao; Zhang, Bo-Sheng; Zhao, Jiahui; Zhou, Zhao-Zhao; Liang, Yong-Min
Journal of publication	Chemical Communications
Year of publication	2019
a	36.666 ± 0.004 Å
b	16.9718 ± 0.0019 Å
c	9.1422 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5689.1 ± 1 Å³
Cell temperature	294.37 ± 0.1 K
Ambient diffraction temperature	294.37 ± 0.1 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1221
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123298.cif
214602	2019-04-12	cif/ Adding structures of 7123298, 7123299 via cif-deposit CGI script.	7123298.cif