Crystallography Open Database

Information card for entry 7159130

Preview

Coordinates	7159130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H20 O3
Calculated formula	C13 H20 O3
SMILES	O1C(=O)CC[C@@H]2C(=O)CCCC[C@H]2C1(C)C
Title of publication	Synthesis of the ABC ring system of kadlongilactones.
Authors of publication	Li, Liang; Li, Pengfei; Li, Tianhao; Zhang, Mingxiao; Liu, Wenjie; Li, Jing; Wang, Liang; Chen, Yue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	8
Pages of publication	1704 - 1708
a	5.4722 ± 0.0005 Å
b	12.8218 ± 0.0009 Å
c	8.8354 ± 0.0009 Å
α	90°
β	105.364 ± 0.01°
γ	90°
Cell volume	597.77 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.2031
Weighted residual factors for all reflections included in the refinement	0.2065
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation probe	x-ray
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
281556 (current)	2023-03-04	cif/ Updating files of 7159130, 7159131, 7159132, 7159133, 7159134, 7159135, 7159136, 7159137 Original log message: Adding full bibliography for 7159130--7159137.cif.	7159130.cif
280719	2023-02-01	cif/ Adding structures of 7159130, 7159131, 7159132, 7159133, 7159134, 7159135, 7159136, 7159137 via cif-deposit CGI script.	7159130.cif