Crystallography Open Database

Information card for entry 8106897

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Coordinates	8106897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H36 Cl2 O7
Calculated formula	C26 H36 Cl2 O7
Title of publication	Crystal structure of (2-(2-chlorophenyl)-5-ethyl-1,3-dioxan-5-yl)methanol hemihydrate, C13H17ClO3 · 0.5 H2O
Authors of publication	Yuan, Lin; Zhang, Xing-Yu; Yuan, Xian-You
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	429 - 430
a	14.201 ± 0.0008 Å
b	24.4565 ± 0.0015 Å
c	7.8551 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2728.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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