Crystallography Open Database

Information card for entry 1548790

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Structure parameters

Chemical name	Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate
Formula	C13 H9 N O4
Calculated formula	C13 H9 N O4
SMILES	c12ccccc1cc(c1cc(C(=O)OC)no1)o2
Title of publication	Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate
Authors of publication	El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	12
Pages of publication	x171820
a	11.517 ± 0.0006 Å
b	8.7431 ± 0.0004 Å
c	22.2595 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2241.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
205735 (current)	2018-01-26	cif/ hkl/ Adding structures of 1548790 via cif-deposit CGI script.	1548790.cif 1548790.hkl