Crystallography Open Database

Information card for entry 1548515

Preview

Coordinates	1548515.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 O6
Calculated formula	C20 H20 O6
SMILES	O=Cc1cc2oc1C[C@H](C(=C)C)/C=C/[C@@]13C(=O)O[C@H]([C@@H]1O3)C[C@]1(O[C@H]21)C
Title of publication	Keikipukalides, Furanocembrane Diterpenes from the Antarctic Deep Sea Octocoral Plumarella delicatissima
Authors of publication	Thomas, Santana A. L.; von Salm, Jacqueline L.; Clark, Shane; Ferlita, Steve; Nemani, Prasanth; Azhari, Ala; Rice, Christopher A.; Wilson, Nerida G.; Kyle, Dennis E.; Baker, Bill J.
Journal of publication	Journal of Natural Products
Year of publication	2017
a	6.747 ± 0.0001 Å
b	13.2449 ± 0.0003 Å
c	18.87 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1686.29 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0433
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0731
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204422 (current)	2017-12-21	cif/ Adding structures of 1548515 via cif-deposit CGI script.	1548515.cif