Crystallography Open Database

Information card for entry 4102489

Preview

Coordinates	4102489.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O
Calculated formula	C17 H18 N2 O
SMILES	Cc1cccc(C)c1C(=N\c1ccccc1)/C(=O)NC
Title of publication	Copper-Catalyzed Synthesis of Azaspirocyclohexadienones from α-Azido-N-arylamides under an Oxygen Atmosphere
Authors of publication	Shunsuke Chiba; Line Zhang; Jian-Yuan Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7266 - 7267
a	9.7481 ± 0.0002 Å
b	17.0985 ± 0.0003 Å
c	17.9066 ± 0.0003 Å
α	90°
β	102.687 ± 0.001°
γ	90°
Cell volume	2911.76 ± 0.09 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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