Crystallography Open Database

Information card for entry 4107638

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Structure parameters

Formula	C19 H15 N O5
Calculated formula	C19 H15 N O5
SMILES	c12ccccc1c(=O)c(C(=O)OC)c(C(=O)OC)n2c1ccccc1
Title of publication	Nucleophilic β-Oniovinylation: Concept, Mechanism, Scope, and Applications
Authors of publication	Robert Weiss; Matthias Bess; Stefan M. Huber; Frank W. Heinemann
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4610 - 4617
a	8.3354 ± 0.0002 Å
b	9.2642 ± 0.0002 Å
c	10.9692 ± 0.0003 Å
α	102.129 ± 0.001°
β	90.355 ± 0.001°
γ	104.302 ± 0.001°
Cell volume	800.96 ± 0.03 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0481
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1154
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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