Crystallography Open Database

Information card for entry 4037062

Preview

Coordinates	4037062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 O4
Calculated formula	C9 H6 O4
SMILES	O1c2cc3c(cc2OC1)COC3=O
Title of publication	Domino [Pd]-Catalysis: One-Pot Synthesis of Isobenzofuran-1(3H)-ones.
Authors of publication	Mahendar, Lodi; Satyanarayana, Gedu
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7685 - 7691
a	7.1301 ± 0.0009 Å
b	12.3459 ± 0.0009 Å
c	9.2749 ± 0.0009 Å
α	90°
β	112.434 ± 0.013°
γ	90°
Cell volume	754.66 ± 0.15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.1182
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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