Crystallography Open Database

Information card for entry 2239054

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Structure parameters

Chemical name	Dimethyl 5-acetyl-1-hydroxy-4-methyl-1<i>H</i>-pyrrole-2,3-dicarboxylate
Formula	C11 H13 N O6
Calculated formula	C11 H13 N O6
SMILES	COC(=O)c1n(O)c(c(c1C(=O)OC)C)C(=O)C
Title of publication	Dimethyl 5-acetyl-1-hydroxy-4-methyl-1<i>H</i>-pyrrole-2,3-dicarboxylate, an oxidation-resistant <i>N</i>-hydroxypyrrole
Authors of publication	Rosen, Gerald M.; Muralidharan, Sukumaran; Zavalij, Peter Y.; Kao, Joseph P. Y.
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	2
Pages of publication	o110 - o111
a	10.3893 ± 0.0008 Å
b	15.1803 ± 0.0012 Å
c	7.5789 ± 0.0006 Å
α	90°
β	99.63 ± 0.001°
γ	90°
Cell volume	1178.45 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0368
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0643
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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