Crystallography Open Database

Information card for entry 7126623

Preview

Coordinates	7126623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 B F N O3
Calculated formula	C21 H25 B F N O3
SMILES	Fc1ccc(NC(=O)C(CB2OC(C(O2)(C)C)(C)C)c2ccccc2)cc1
Title of publication	Copper-catalyzed borylamidation of vinyl arenes with isocyanates.
Authors of publication	Su, Zhenni; Feng, Yunqiu; Zou, Rong; Qiu, Xianfan; Wang, Jian; Tao, Chuanzhou
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	54
Pages of publication	7483 - 7486
a	6.782 ± 0.004 Å
b	9.955 ± 0.006 Å
c	15.273 ± 0.01 Å
α	96.852 ± 0.008°
β	91.313 ± 0.008°
γ	97.621 ± 0.008°
Cell volume	1014 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1181
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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