Crystallography Open Database

Information card for entry 7159718

Preview

Coordinates	7159718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O3
Calculated formula	C15 H24 O3
SMILES	Oc1cc(oc(=O)c1CCCCCC)CC(C)C
Title of publication	Two-step, high-yielding total synthesis of antibiotic pyrones.
Authors of publication	Hussain, Akram; Sravanthi, Revoju; Katta, Sunitha; Ramachary, Dhevalapally B.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	3
Pages of publication	554 - 560
a	5.2134 ± 0.0006 Å
b	9.7698 ± 0.001 Å
c	15.9903 ± 0.0012 Å
α	96.982 ± 0.007°
β	91.685 ± 0.008°
γ	96.327 ± 0.009°
Cell volume	802.73 ± 0.14 Å³
Cell temperature	297.6 K
Ambient diffraction temperature	297.6 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2517
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	0.87
Diffraction radiation probe	x-ray
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
289631 (current)	2024-02-04	cif/ Updating files of 7159717, 7159718, 7159719 Original log message: Adding full bibliography for 7159717--7159719.cif.	7159718.cif
288335	2023-12-15	cif/ Adding structures of 7159717, 7159718, 7159719 via cif-deposit CGI script.	7159718.cif