Crystallography Open Database

Information card for entry 1555417

Preview

Coordinates	1555417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O7
Calculated formula	C15 H18 O7
SMILES	O[C@]12[C@@H]3O[C@@]4(O)[C@@]5([C@H](C)CC[C@@]5(OC4=O)[C@]2(C)COC1=O)C3
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	7.187 ± 0.0004 Å
b	8.7702 ± 0.0004 Å
c	11.015 ± 0.0006 Å
α	90°
β	98.176 ± 0.005°
γ	90°
Cell volume	687.23 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0288
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1555417.cif