Crystallography Open Database

Information card for entry 1546656

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Structure parameters

Chemical name	2-Oxo-2<i>H</i>-chromen-3-yl benzoate
Formula	C16 H10 O4
Calculated formula	C16 H10 O4
SMILES	o1c(=O)c(OC(=O)c2ccccc2)cc2c1cccc2
Title of publication	2-Oxo-2<i>H</i>-chromen-3-yl benzoate
Authors of publication	Kambo, Konan René; Sosso, Siaka; Mansilla-Koblavi, F.; Djandé, Abdoulaye; Kakou-Yao, Rita
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	5
Pages of publication	x170663
a	6.9243 ± 0.0006 Å
b	7.7262 ± 0.0008 Å
c	11.8168 ± 0.0006 Å
α	84.55 ± 0.006°
β	81.852 ± 0.006°
γ	83.023 ± 0.008°
Cell volume	619.22 ± 0.09 Å³
Cell temperature	298 ± 0.2 K
Ambient diffraction temperature	298 ± 0.2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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