Crystallography Open Database

Information card for entry 1542638

Preview

Coordinates	1542638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O
Calculated formula	C16 H11 N O
SMILES	o1c2ccc(cc2c(c1c1ccccc1)C#N)C
Title of publication	Copper-Catalyzed Preparation of 2-Aryl-3-cyanobenzofurans with Bright Blue Photoluminescence.
Authors of publication	Zhang, Lianpeng; Peng, Zhixing; Wen, Qiaodong; Li, Xihui; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	728 - 731
a	9.9587 ± 0.0008 Å
b	12.7222 ± 0.001 Å
c	9.7025 ± 0.0008 Å
α	90°
β	94.493 ± 0.008°
γ	90°
Cell volume	1225.5 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
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	0.0691
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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