Crystallography Open Database

Information card for entry 1571764

Preview

Coordinates	1571764.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Oxo-2<i>H</i>-chromen-4-yl 3,3-dimethylbutanoate
Formula	C15 H16 O4
Calculated formula	C15 H16 O4
SMILES	O=c1oc2ccccc2c(OC(=O)CC(C)(C)C)c1
Title of publication	2-Oxo-2H-chromen-4-yl 3,3-dimethylbutanoate
Authors of publication	Bationo, Valentin; Ziki, Eric; Sombié, Charles Bavouma; Semdé, Rasmané; Djandé, Abdoulaye
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	5
Pages of publication	x240494
a	10.6769 ± 0.0003 Å
b	17.9611 ± 0.0005 Å
c	7.0266 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1347.48 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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