Crystallography Open Database

Information card for entry 2202528

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Structure parameters

Chemical name	(R)-[1-Hydroxy-1-(3-nitrophenyl)-3-oxo-1,3-dihydroisoindol-2-yl] acetic acid methyl ester
Formula	C17 H14 N2 O6
Calculated formula	C17 H14 N2 O6
SMILES	C1(c2c(C(=O)N1CC(=O)OC)cccc2)(c1cc(ccc1)N(=O)=O)O
Title of publication	Methyl (<i>RS</i>)-[1-hydroxy-1-(3-nitrophenyl)-3-oxo-1,3-dihydroisoindol-2-yl]acetate
Authors of publication	Baell, Jonathan B.; Duggan, Peter J.; Fallon, Gary D.; Lok, Y. Phei
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	12
Pages of publication	o1958 - o1959
a	15.033 ± 0.0003 Å
b	6.8414 ± 0.0001 Å
c	16.1593 ± 0.0004 Å
α	90°
β	111.012 ± 0.0008°
γ	90°
Cell volume	1551.43 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1258
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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