Crystallography Open Database

Information card for entry 7248281

Preview

Coordinates	7248281.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ETHYL MALTOL
Formula	C7 H8 O3
Calculated formula	C7 H8 O3
SMILES	OC1C(=O)C=COC=1CC
Title of publication	Nucleation control and separation of ethyl maltol polymorphs under different growth conditions through solution crystallization process in selected solvent environments
Authors of publication	Thirumalaisamy, Anitha; Karuppannan, Srinivasan
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	13
Pages of publication	1902 - 1911
a	20.9615 ± 0.0011 Å
b	20.9615 ± 0.0011 Å
c	7.8858 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3000.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
290885 (current)	2024-04-05	cif/ Updating files of 7248281, 7248282, 7248283 Original log message: Adding full bibliography for 7248281--7248283.cif.	7248281.cif
290362	2024-03-07	cif/ Adding structures of 7248281, 7248282, 7248283 via cif-deposit CGI script.	7248281.cif