Crystallography Open Database

Information card for entry 1502898

Preview

Coordinates	1502898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 O13
Calculated formula	C31 H42 O13
SMILES	O=C1O[C@]2([C@@H](C1)[C@](O)([C@H]1[C@@]3([C@H](OC(=O)CC)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@@H](CC1)[C@](OC(=O)C)([C@@H]3OC(=O)C)C)C)C(=C)C
Title of publication	Highly acylated diterpenoids with a new 3,4-secograyanane skeleton from the flower buds of Rhododendron molle.
Authors of publication	Wang, Sujuan; Lin, Sheng; Zhu, Chenggen; Yang, Yongchun; Li, Shuai; Zhang, Jianjun; Chen, Xiaoguang; Shi, Jiangong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1560 - 1563
a	11.1591 ± 0.0001 Å
b	15.2961 ± 0.0001 Å
c	18.7549 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3201.29 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0357
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1502898.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502898.cif
36850	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502898 via cif-deposit CGI script.	1502898.cif