Crystallography Open Database

Information card for entry 1565126

Preview

Coordinates	1565126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 Br N2 O2
Calculated formula	C30 H21 Br N2 O2
SMILES	Brc1n(NC(=O)c2ccccc2)c2c(c3c(cc2)cccc3)c1c1c2ccccc2ccc1OC
Title of publication	Organocatalytic cycloaddition–elimination cascade for atroposelective construction of heterobiaryls
Authors of publication	Xu, Wen-Lei; Zhao, Wei-Ming; Zhang, Ru-Xia; Chen, Jie; Zhou, Ling
Journal of publication	Chemical Science
Year of publication	2021
a	15.9745 ± 0.0003 Å
b	15.9745 ± 0.0003 Å
c	7.8531 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	1735.51 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0171
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0443
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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