Crystallography Open Database

Information card for entry 7158361

Preview

Coordinates	7158361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 O4
Calculated formula	C26 H30 O4
SMILES	O1c2c(C(=O)CCc3ccccc3)c(O)cc(OC)c2C[C@@]21C=C[C@H](C(C)C)CC2.O1c2c(C(=O)CCc3ccccc3)c(O)cc(OC)c2C[C@]21C=C[C@@H](C(C)C)CC2
Title of publication	Total syntheses of (+)-adunctins C and D: assignment of their absolute configurations.
Authors of publication	Xiao, Jian; Zhao, Jun; Wang, Ya-Wen; Luo, Gan; Peng, Yu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	45
Pages of publication	9840 - 9843
a	10.5525 ± 0.0009 Å
b	10.5881 ± 0.0009 Å
c	11.4412 ± 0.0006 Å
α	102.568 ± 0.006°
β	105.923 ± 0.006°
γ	105.637 ± 0.007°
Cell volume	1123.59 ± 0.17 Å³
Cell temperature	293.3 ± 0.1 K
Ambient diffraction temperature	293.3 ± 0.1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2422
Weighted residual factors for all reflections included in the refinement	0.2708
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
271231 (current)	2021-12-07	cif/ Updating files of 7158361, 7158362, 7158363 Original log message: Adding full bibliography for 7158361--7158363.cif.	7158361.cif
270175	2021-10-30	cif/ Adding structures of 7158361, 7158362, 7158363 via cif-deposit CGI script.	7158361.cif