Crystallography Open Database

Information card for entry 1548540

Preview

Coordinates	1548540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H38 O8
Calculated formula	C23 H38 O8
SMILES	O[C@]12[C@@H]([C@H]3[C@@H](C1(C)C)O3)[C@](O)([C@H]1[C@]3(C[C@H]2OC(=O)C)C[C@@](O)([C@H](CC1)[C@H]3O)C)C.OC
Title of publication	Anti-inflammatory Grayanane Diterpenoids from the Leaves of Rhododendron molle
Authors of publication	Zhou, Junfei; Liu, Tingting; Zhang, Hanqi; Zheng, Guijuan; Qiu, Yue; Deng, Mengyi; Zhang, Chun; Yao, Guangmin
Journal of publication	Journal of Natural Products
Year of publication	2017
a	9.5407 ± 0.0004 Å
b	11.7224 ± 0.0005 Å
c	19.9776 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2234.29 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0436
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
204492 (current)	2017-12-23	cif/ Adding structures of 1548540 via cif-deposit CGI script.	1548540.cif