Crystallography Open Database

Information card for entry 1552643

Preview

Coordinates	1552643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 O9
Calculated formula	C32 H36 O9
SMILES	C1CC2=C3[C@@](C)([C@@H](O)C(=O)C4=C3[C@@]31[C@]1(O)[C@]([C@H]5[C@@H]3C5)([C@@H](O)C(=O)/C(=C(/C)C(=O)OC)[C@@H]1[C@@]4(C)C(=O)OC)C)[C@@H]1C[C@H]21
Title of publication	Chloraserrtone A, a Sesquiterpenoid Dimer from Chloranthus serratus.
Authors of publication	Bai, Bai; Ye, Shao-Xia; Yang, De-Po; Zhu, Long-Ping; Tang, Gui-Hua; Chen, Yun-Yun; Li, George Qian; Zhao, Zhi-Min
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	2
Pages of publication	407 - 411
a	10.07035 ± 0.00013 Å
b	12.689 ± 0.0002 Å
c	21.834 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2790.01 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0549
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222166 (current)	2019-11-04	cif/ Adding structures of 1552643 via cif-deposit CGI script.	1552643.cif