Crystallography Open Database

Information card for entry 4512212

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Coordinates	4512212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O4
Calculated formula	C17 H17 N O4
Title of publication	Catalytic Copper-Mediated Ring Opening and Functionalization of Benzoxazoles
Authors of publication	Corro, Macarena; Besora, Maria; Maya, Celia; Álvarez, Eleuterio; Urbano, Juan; Fructos, Manuel R.; Maseras, Feliu; Pérez, Pedro J.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	11
Pages of publication	4215
a	7.9337 ± 0.0003 Å
b	8.6976 ± 0.0003 Å
c	11.8982 ± 0.0005 Å
α	110.549 ± 0.002°
β	102.752 ± 0.002°
γ	93.549 ± 0.003°
Cell volume	741.04 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0532
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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