Crystallography Open Database

Information card for entry 1560097

Preview

Structure parameters

Formula	C21 H30 B F2 N O5
Calculated formula	C21 H30 B F2 N O5
SMILES	B1(CCC(c2cc3c(cc2)OC(F)(F)O3)NC(=O)C(C)(C)C)OC(C(O1)(C)C)(C)C
Title of publication	Rhodium-catalysed selective C–C bond activation and borylation of cyclopropanes
Authors of publication	Wang, Yandong; Bai, Jingyi; Yang, Youqing; Zhao, Wenxuan; Liang, Yong; Wang, Di; Zhao, Yue; Shi, Zhuangzhi
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3599 - 3607
a	14.1856 ± 0.0008 Å
b	17.0247 ± 0.0008 Å
c	9.5406 ± 0.0005 Å
α	90°
β	94.364 ± 0.003°
γ	90°
Cell volume	2297.4 ± 0.2 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	6
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	0.1197
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1819
Weighted residual factors for all reflections included in the refinement	0.2237
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560097.cif
263664	2021-04-05	cif/ Updating files of 1560097, 1560098, 1560099 Original log message: Adding full bibliography for 1560097--1560099.cif.	1560097.cif
261009	2021-01-17	cif/ Adding structures of 1560097, 1560098, 1560099 via cif-deposit CGI script.	1560097.cif