Crystallography Open Database

Information card for entry 7245393

Preview

Coordinates	7245393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	O=c1[nH]c(c(c2c1cccc2)C(O)c1ccccc1)C
Title of publication	Recyclable rhodium-catalyzed C–H activation/[4 + 2] annulation with unconventional regioselectivity at ambient temperature: experimental development and mechanistic insight
Authors of publication	Meng, Haifang; Xu, Huiying; Zhou, Zhi; Tang, Zhenhao; Li, Yidi; Zhou, Yu; Yi, Wei; Wu, Xiaowei
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	18
Pages of publication	7012 - 7021
a	6.9187 ± 0.001 Å
b	12.6378 ± 0.0019 Å
c	14.994 ± 0.002 Å
α	90°
β	96.541 ± 0.005°
γ	90°
Cell volume	1302.5 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1481
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278434 (current)	2022-10-07	cif/ Updating files of 7245393 Original log message: Adding full bibliography for 7245393.cif.	7245393.cif
277473	2022-08-31	cif/ Adding structures of 7245393 via cif-deposit CGI script.	7245393.cif