Crystallography Open Database

Information card for entry 1529874

Preview

Coordinates	1529874.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Icacina9
Formula	C20 H18 O7
Calculated formula	C20 H18 O7
SMILES	C1[C@@]2(C(=O)OC[C@]31[C@@H]1[C@@]2(C)C(=O)O[C@@H]1Cc1c3cc(c2c1occ2)OC)O
Title of publication	Icacinlactone H and Icacintrichantholide from the Tuber of Icacina trichantha.
Authors of publication	Zhao, Ming; Onakpa, Monday M.; Santarsiero, Bernard D.; Huang, Xiao-Jun; Zhang, Xiao-Qi; Chen, Jia; Cheng, Jian-Jun; Longnecker, Richard; Che, Chun-Tao
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3834 - 3837
a	5.968 ± 0.0009 Å
b	10.51 ± 0.001 Å
c	25.663 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1609.7 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.0494
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.72925 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154525 (current)	2015-09-05	cif/ Adding structures of 1529874 via cif-deposit CGI script.	1529874.cif