Crystallography Open Database

Information card for entry 4027367

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Structure parameters

Common name	in manuscript 8a
Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	c1(ncc(o1)CO)c1cc(c(cc1)OC)OC
Title of publication	From Propargylic Amides to Functionalized Oxazoles: Domino Gold Catalysis/Oxidation by Dioxygen
Authors of publication	A. Stephen K. Hashmi; Maria Camila Blanco Jaimes; Andreas M. Schuster; Frank Rominger
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6394 - 6408
a	14.8352 ± 0.001 Å
b	9.2601 ± 0.0007 Å
c	8.4422 ± 0.0005 Å
α	90°
β	105.966 ± 0.002°
γ	90°
Cell volume	1115.01 ± 0.13 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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