Crystallography Open Database

Information card for entry 1558162

Preview

Coordinates	1558162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H44 O10
Calculated formula	C32 H44 O10
SMILES	O1[C@H]2[C@@H](O)[C@H](OC(=O)[C@@H](CC)C)C([C@H](CC(=O)OC)[C@]2([C@@H]2C(=C)[C@]31[C@@](C[C@H]2O)([C@@H](OC(=O)C3)c1cocc1)C)C)(C)C
Title of publication	Limonoids from <i>Cipadessa baccifera</i>.
Authors of publication	Yu, Jin-Hai; Zhang, Hua; Zhou, Bin; Zimbres, Flavia M.; Dalal, Seema; Liu, Qun-Fang; Cassera, Maria B.; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2020
a	8.4907 ± 0.0001 Å
b	9.263 ± 0.0001 Å
c	38.6476 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3039.61 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0429
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
252502 (current)	2020-05-31	cif/ Adding structures of 1558162 via cif-deposit CGI script.	1558162.cif