Crystallography Open Database

Information card for entry 4127342

Preview

Coordinates	4127342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O4
Calculated formula	C10 H14 O4
SMILES	O1C(=O)[C@]2([C@@H](C1)[C@@H](CCC2)C(=O)O)C.O1C(=O)[C@@]2([C@H](C1)[C@H](CCC2)C(=O)O)C
Title of publication	Tandem Decarboxylative Cyclization/Alkenylation Strategy for Total Syntheses of (+)-Longirabdiol, (-)-Longirabdolactone, and (-)-Effusin.
Authors of publication	Zhang, Jianpeng; Li, Zijian; Zhuo, Junming; Cui, Yue; Han, Ting; Li, Chao
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8372 - 8380
a	21.1666 ± 0.001 Å
b	7.7501 ± 0.0003 Å
c	12.954 ± 0.0005 Å
α	90°
β	108.914 ± 0.004°
γ	90°
Cell volume	2010.28 ± 0.15 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
220627 (current)	2019-11-02	cif/ Adding structures of 4127342 via cif-deposit CGI script.	4127342.cif