Crystallography Open Database

Information card for entry 1564535

Preview

Coordinates	1564535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H48 O15
Calculated formula	C35 H48 O15
SMILES	O[C@H]1[C@@]([C@]23O[C@@]2(C)[C@@H]2[C@]4(O)[C@H](O[C@H]3C2)O[C@H](OC)C4)([C@H]2[C@@]3([C@H]4[C@H]1OC[C@]4(C(=O)OC)[C@H](OC(=O)/C(=C/C)C)C[C@@H]3OC(=O)C)CO[C@@H]2CO)C
Title of publication	Limonoids with Diverse Oxidation Patterns of C-12 Indicating a Complete Ring C-<i>seco</i> Biogenetic Pathway from <i>Munronia unifoliolata</i>.
Authors of publication	Sun, Yunpeng; Li, Qiurong; Sun, Yujin; Cui, Letian; Wang, Yingying; Li, Yongyi; Luo, Jun; Kong, Lingyi
Journal of publication	Journal of natural products
Year of publication	2021
Journal volume	84
Journal issue	8
Pages of publication	2352 - 2365
a	8.0539 ± 0.0001 Å
b	15.7616 ± 0.0003 Å
c	26.6941 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3388.61 ± 0.1 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.0349
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
268456 (current)	2021-09-04	cif/ Adding structures of 1564535 via cif-deposit CGI script.	1564535.cif