Crystallography Open Database

Information card for entry 4027595

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Structure parameters

Formula	C15 H12 N2 O
Calculated formula	C15 H12 N2 O
SMILES	c1cc(ccc1c1cnc2ccccn12)C(=O)C
Title of publication	Pd(0)-Catalyzed Decarboxylative Coupling and Tandem C-H Arylation/Decarboxylation for the Synthesis of Heteroaromatic Biaryls
Authors of publication	Debkumar Nandi; Yang-Ming Jhou; Jhen-Yi Lee; Bing-Chiuan Kuo; Chien-Yu Liu; Pei-Wen Huang; Hon Man Lee
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9384 - 9390
a	6.8234 ± 0.0002 Å
b	9.2369 ± 0.0002 Å
c	9.4964 ± 0.0002 Å
α	80.708 ± 0.001°
β	74.517 ± 0.001°
γ	79.485 ± 0.001°
Cell volume	563.09 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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