Crystallography Open Database

Information card for entry 1553825

Preview

Coordinates	1553825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 O5
Calculated formula	C18 H22 O5
SMILES	O(c1cc(OC)cc2c1[C@@]1(CC2)C[C@@H]2[C@@](O)(C(=O)C1)COC2)C.O(c1cc(OC)cc2c1[C@]1(CC2)C[C@H]2[C@](O)(C(=O)C1)COC2)C
Title of publication	Rapid construction of complex tetracyclic frameworks via a gold(i)-catalyzed tandem 1,2-acyloxy migration/[3 + 2] cycloaddition/Friedel‒Crafts type cyclization reaction of linear enynyl esters
Authors of publication	Sun, Haiyu; Xu, Shiyan; Xing, Zhimin; Liu, Lin; Feng, Shangbiao; Fang, Bowen; Xie, Xingang; She, Xuegong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	11
Pages of publication	2109
a	9.6871 ± 0.0007 Å
b	14.029 ± 0.0007 Å
c	23.8866 ± 0.0017 Å
α	90°
β	90.258 ± 0.006°
γ	90°
Cell volume	3246.2 ± 0.4 Å³
Cell temperature	289.9 ± 0.3 K
Ambient diffraction temperature	289.9 ± 0.3 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236073 (current)	2019-11-24	cif/ Adding structures of 1553825, 1553826, 1553827, 1553828, 1553829, 1553830, 1553831, 1553832 via cif-deposit CGI script.	1553825.cif