Crystallography Open Database

Information card for entry 7107511

Preview

Coordinates	7107511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O4
Calculated formula	C20 H19 N O4
SMILES	CCOc1ccc(cc1)C(=O)c1ncc(c2ccc(cc2)OCC)o1
Title of publication	Convergent integration of two self-labor domino sequences: a novel method for the synthesis of oxazole derivatives from methyl ketones and benzoins
Authors of publication	Wei-Jian Xue; Qi Li; Yan-Ping Zhu; Jun-Gang Wang; An-Xin Wu
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	3485
a	6.5338 ± 0.0009 Å
b	21.451 ± 0.003 Å
c	12.1305 ± 0.0016 Å
α	90°
β	95.016 ± 0.003°
γ	90°
Cell volume	1693.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1052
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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