Crystallography Open Database

Information card for entry 4025068

Preview

Coordinates	4025068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O
Calculated formula	C16 H13 N O
SMILES	O=C1N(c2c(C\1=C\c1ccccc1)cccc2)C
Title of publication	Palladium-Catalyzed Intramolecular 5-exo-dig Hydroarylations of N-Arylpropiolamides: Thermodynamics-Controlled Stereoselective Synthesis of 3-Methyleneoxindoles
Authors of publication	Tao-Shan Jiang; Ri-Yuan Tang; Xing-Guo Zhang; Xin-Hua Li; Jin-Heng Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8834 - 8837
a	29.549 ± 0.01 Å
b	5.6866 ± 0.0018 Å
c	15.507 ± 0.005 Å
α	90°
β	109.502 ± 0.007°
γ	90°
Cell volume	2456.2 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.103
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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