Crystallography Open Database

Information card for entry 4034572

Preview

Coordinates	4034572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H63 O8
Calculated formula	C46 H63 O8
SMILES	O1[C@@H](C=C(C1=O)/C=C/[C@H]1[C@]2([C@@H]([C@]3([C@H](OC(OC3)(C)C)CC2)C)CCC1=C)C)[C@@H](C[C@H]1[C@@]2(C)[C@@H]([C@]3([C@H](OC(OC3)(C)C)CC2)C)CCC1=C)C1=CCOC1=O
Title of publication	Unusual <i>ent</i>-Labdane Diterpenoid Dimers and their Selective Activation of TRPV Channels.
Authors of publication	Gao, Suyu; Wang, Dun; Chai, Hao; Xu, Jiamin; Li, Tianyu; Niu, Yingxue; Chen, Xinxin; Qiu, Feng; Li, Yang; Li, Hua; Chen, Lixia
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	13595 - 13603
a	28.4549 ± 0.0014 Å
b	6.8073 ± 0.0003 Å
c	70.292 ± 0.003 Å
α	90°
β	96.374 ± 0.004°
γ	90°
Cell volume	13531.5 ± 1.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0939
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2114
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223060 (current)	2019-11-04	cif/ Adding structures of 4034572 via cif-deposit CGI script.	4034572.cif