Crystallography Open Database

Information card for entry 1517505

Preview

Coordinates	1517505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H38 O9
Calculated formula	C20 H38 O9
SMILES	O1[C@]23C(=C([C@]45[C@@]1(C[C@H]3O)C[C@@](O)([C@H](CC4)[C@H]5O)C)C)C[C@H](O)C2(C)C.O.O.O.O
Title of publication	Mollanol A, a Diterpenoid with a New C-Nor-D-homograyanane Skeleton from the Fruits of Rhododendron molle.
Authors of publication	Li, Yong; Liu, Yun-Bao; Liu, Yang-Lan; Wang, Chen; Wu, Lian-Qiu; Li, Li; Ma, Shuang-Gang; Qu, Jing; Yu, Shi-Shan
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4320 - 4323
a	6.8656 ± 0.0002 Å
b	15.7655 ± 0.0005 Å
c	20.081 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2173.6 ± 0.2 Å³
Cell temperature	99.8 ± 0.2 K
Ambient diffraction temperature	99.8 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	0.039
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517505.cif
122807	2014-09-06	cif/ Adding structures of 1517505 via cif-deposit CGI script.	1517505.cif