Crystallography Open Database

Information card for entry 7247819

Preview

Coordinates	7247819.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Acetylsalicylic acid
Chemical name	2-acetoxybenzoicacid
Formula	C9 H8 O4
Calculated formula	C9 H8 O4
SMILES	O(c1c(C(=O)O)cccc1)C(=O)C
Title of publication	Liquid–liquid phase separation and crystallization of aspirin polymorphs from a water–acetonitrile mixed solvent medium through a swift cooling process
Authors of publication	Muthusamy, Ramya; Karuppannan, Srinivasan
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	47
Pages of publication	6611 - 6621
a	11.429 ± 0.004 Å
b	6.597 ± 0.002 Å
c	11.395 ± 0.004 Å
α	90°
β	95.75 ± 0.009°
γ	90°
Cell volume	854.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
288016 (current)	2023-12-04	cif/ Adding structures of 7247818, 7247819 via cif-deposit CGI script.	7247819.cif