Crystallography Open Database

Information card for entry 1546527

Preview

Coordinates	1546527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O7.5
Calculated formula	C20 H32 O7.5
SMILES	O[C@H]1[C@@]2(O)[C@@H]([C@@H]3O[C@@H]3C2(C)C)[C@@]2(O[C@@H]3[C@]4(C1)[C@H]2C[C@H](O)[C@@H]4C(=C3)C)C.O.O.O
Title of publication	Rhodomollanol A, a Highly Oxygenated Diterpenoid with a 5/7/5/5 Tetracyclic Carbon Skeleton from the Leaves of Rhododendron molle.
Authors of publication	Zhou, Junfei; Zhan, Guanqun; Zhang, Hanqi; Zhang, Qihua; Li, Ying; Xue, Yongbo; Yao, Guangmin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	3935 - 3938
a	39.283 ± 0.005 Å
b	7.0114 ± 0.0009 Å
c	7.3524 ± 0.0009 Å
α	90°
β	94.433 ± 0.002°
γ	90°
Cell volume	2019 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200756 (current)	2017-09-12	cif/ Updating files of 1546527 Original log message: Adding full bibliography for 1546527.cif.	1546527.cif
198694	2017-07-14	cif/ Adding structures of 1546527 via cif-deposit CGI script.	1546527.cif