Crystallography Open Database

Information card for entry 8104674

Preview

Coordinates	8104674.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2-(4-chlorophenyl)-5-methyl-1,3-dioxan-5-yl)methanol
Formula	C12 H15 Cl O3
Calculated formula	C12 H15 Cl O3
SMILES	C1(c2ccc(cc2)Cl)OCC(CO1)(CO)C
Title of publication	The crystal structure of (2-(4-chlorophenyl)-5-methyl-1,3-dioxan-5-yl)methanol, C12H15ClO3
Authors of publication	Zou, Long-Sheng; Li, Zhong-Yan; Yuan, Lin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1091 - 1092
a	5.788 ± 0.002 Å
b	11.079 ± 0.004 Å
c	18.916 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1213 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273502 (current)	2022-03-07	cif/ Adding structures of 8104674 via cif-deposit CGI script.	8104674.cif