Crystallography Open Database

Information card for entry 1555415

Preview

Coordinates	1555415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 O4
Calculated formula	C14 H22 O4
SMILES	O[C@@]12[C@@](CO)(CC[C@@H]3[C@]1(COC3=O)C)[C@@H](CC2)C
Title of publication	Protecting-Group-Free Total Synthesis of (-)-Jiadifenolide: Development of a [4 + 1] Annulation toward Multisubstituted Tetrahydrofurans.
Authors of publication	Shen, Yang; Li, Linbin; Pan, Zhisheng; Wang, Yinglu; Li, Jundong; Wang, Kuangyu; Wang, Xiance; Zhang, Youyu; Hu, Tianhui; Zhang, Yandong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5480 - 5483
a	6.5953 ± 0.0015 Å
b	9.079 ± 0.002 Å
c	21.403 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1281.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1765
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1
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
238640 (current)	2019-11-24	cif/ Adding structures of 1555415, 1555416, 1555417 via cif-deposit CGI script.	1555415.cif