Crystallography Open Database

Information card for entry 4023841

Preview

Coordinates	4023841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O5
Calculated formula	C18 H15 N O5
SMILES	c1(ccccc1)[C@@H]1COC(=O)N1C(=O)C(=O)c1ccccc1OC
Title of publication	Synthesis of α-Keto-Imides via Oxidation of Ynamides
Authors of publication	Ziyad F. Al-Rashid; Whitney L. Johnson; Richard P. Hsung; Yonggang Wei; Pei-Yuan Yao; Renhei Liu; Kang Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	8780 - 8784
a	13.3412 ± 0.0013 Å
b	8.657 ± 0.003 Å
c	14.001 ± 0.006 Å
α	90°
β	102.904 ± 0.006°
γ	90°
Cell volume	1576.3 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	0.799
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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