Crystallography Open Database

Information card for entry 8106769

Preview

Coordinates	8106769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O4
Calculated formula	C12 H14 O4
Title of publication	Crystal structure of 5-methyl-2-phenyl-1,3-dioxane-5-carboxylic acid, C12H14O4
Authors of publication	Yuan, Xian-You; Jia, Guo-Kai; Zhang, Min; Yuan, Lin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	5 - 7
a	32.6674 ± 0.0008 Å
b	6.0061 ± 0.0002 Å
c	23.2786 ± 0.0006 Å
α	90°
β	103.368 ± 0.002°
γ	90°
Cell volume	4443.6 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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