Crystallography Open Database

Information card for entry 1560504

Preview

Coordinates	1560504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl2 O5
Calculated formula	C26 H32 Cl2 O5
SMILES	c12c(ccc(c1cc1[C@@]3(CCC[C@@H]([C@@H]3CC(=O)c1c2)C1OCCCO1)C)OC)OC.C(Cl)Cl
Title of publication	Asymmetric total synthesis of (+)-xestoquinone and (+)-adociaquinones A and B
Authors of publication	Lu, Xiao-Long; Qiu, Yuanyou; Yang, Baochao; He, Haibing; Gao, Shuanhu
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	13
Pages of publication	4747 - 4752
a	7.4407 ± 0.0001 Å
b	11.6989 ± 0.0001 Å
c	28.3425 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2467.16 ± 0.04 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
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	0.0289
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0746
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
265920 (current)	2021-06-05	cif/ Updating files of 1560502, 1560503, 1560504 Original log message: Adding full bibliography for 1560502--1560504.cif.	1560504.cif
262105	2021-02-20	cif/ Adding structures of 1560502, 1560503, 1560504 via cif-deposit CGI script.	1560504.cif