Crystallography Open Database

Information card for entry 4023398

Preview

Coordinates	4023398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 O3
Calculated formula	C18 H16 N2 O3
SMILES	Oc1c(NC(=O)C23c4c(C(=O)N2CCC3)cccc4)cccc1
Title of publication	Palladium-Catalyzed Intramolecular C-Arylation of Benzylic Carbon: Synthesis of 3-Benzoxazolylisoindolinones by a Sequence of Ugi-4CR/Postfunctionalization
Authors of publication	Angela Salcedo; Luc Neuville; Jieping Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	3600 - 3603
a	10.886 ± 0.001 Å
b	11.995 ± 0.001 Å
c	23.999 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3133.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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