Crystallography Open Database

Information card for entry 4088693

Preview

Coordinates	4088693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N O
Calculated formula	C10 H13 N O
SMILES	O/N=C(\C(C)C)c1ccccc1
Title of publication	C‒H Activation Induced by Oxidative Addition of N‒O Bonds in Oxime Esters: Formation of Rhodacycles and Cycloaddition with Alkynes
Authors of publication	Shimbayashi, Takuya; Okamoto, Kazuhiro; Ohe, Kouichi
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	2026
a	18.2136 ± 0.0014 Å
b	18.2136 ± 0.0014 Å
c	11.7714 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3905 ± 0.6 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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