Crystallography Open Database

Information card for entry 1570421

Preview

Coordinates	1570421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 O5
Calculated formula	C30 H40 O5
SMILES	O.O=C1[C@](O)([C@H]2[C@@]3(C(=C1)C(=CC[C@@H]3C(=C)C)C)[C@H]1C3=C([C@@H]2[C@@](O)(C1=O)C)[C@@H](C(=C)C)CC[C@@H]3C)C
Title of publication	Discovery and bioinspired total syntheses of unprecedented sesquiterpenoid dimers unveiled bifurcating [4 + 2] cycloaddition and target differentiation of enantiomers.
Authors of publication	He, Tao-Bin; Yan, Bing-Chao; Zhou, Yuan-Fei; Sang, Yue-Qian; Li, Xiao-Nian; Sun, Han-Dong; Wang, Chu; Xue, Xiao-Song; Puno, Pema-Tenzin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1260 - 1270
a	8.7065 ± 0.0002 Å
b	13.1797 ± 0.0002 Å
c	22.9727 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2636.1 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0318
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
289410 (current)	2024-02-04	cif/ Updating files of 1570418, 1570419, 1570420, 1570421, 1570422, 1570423, 1570424, 1570425 Original log message: Adding full bibliography for 1570418--1570425.cif.	1570421.cif
287862	2023-11-30	cif/ Adding structures of 1570418, 1570419, 1570420, 1570421, 1570422, 1570423, 1570424, 1570425 via cif-deposit CGI script.	1570421.cif