Crystallography Open Database

Information card for entry 4127344

Preview

Coordinates	4127344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 O4
Calculated formula	C14 H22 O4
SMILES	O=C1OC[C@@H]2[C@@]1(C)CCC[C@@H]2C(=O)OC(C)(C)C.O=C1OC[C@H]2[C@]1(C)CCC[C@H]2C(=O)OC(C)(C)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	6.5809 ± 0.0003 Å
b	19.9485 ± 0.0012 Å
c	10.8622 ± 0.0005 Å
α	90°
β	103.053 ± 0.005°
γ	90°
Cell volume	1389.13 ± 0.13 Å³
Cell temperature	180.1 ± 0.4 K
Ambient diffraction temperature	180.1 ± 0.4 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	0.0681
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
220629 (current)	2019-11-02	cif/ Adding structures of 4127344 via cif-deposit CGI script.	4127344.cif