Crystallography Open Database

Information card for entry 2023175

2023174 << 2023175 >> 2023176

Preview

Coordinates	2023175.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Oxo-2<i>H</i>-chromen-4-yl pentanoate
Formula	C14 H14 O4
Calculated formula	C14 H14 O4
SMILES	O=c1oc2ccccc2c(OC(=O)CCCC)c1
Title of publication	Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2<i>H</i>-chromen-4-yl penta-noate.
Authors of publication	Bationo, Valentin; Kambo, Konan René; Sombié, Charles Bavouma; Semdé, Rasmané; Francotte, Pierre; Djandé, Abdoulaye
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	767 - 770
a	9.57455 ± 0.00013 Å
b	9.2966 ± 0.00017 Å
c	14.5761 ± 0.0002 Å
α	90°
β	100.952 ± 0.0014°
γ	90°
Cell volume	1273.8 ± 0.03 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0628
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1665
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294003 (current)	2024-08-07	cif/ Updating files of 2023175 Original log message: Adding full bibliography for 2023175.cif.	2023175.cif
292526	2024-06-22	cif/ Adding structures of 2023175 via cif-deposit CGI script.	2023175.cif