Crystallography Open Database

Information card for entry 1555597

Preview

Coordinates	1555597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H38 O5
Calculated formula	C30 H38 O5
SMILES	O=C(OC)C1([C@@H](C2(C=C(C(C)(C)C)C(=O)C(=C2)C(C)(C)C)[C@@H](C1)C=C)c1ccccc1)C(=O)OC.O=C(OC)C1([C@H](C2(C=C(C(C)(C)C)C(=O)C(=C2)C(C)(C)C)[C@H](C1)C=C)c1ccccc1)C(=O)OC
Title of publication	Bifunctional Organo/Metal Cooperatively Catalyzed [3 + 2] Annulation of para-Quinone Methides with Vinylcyclopropanes: Approach to Spiro[4.5]deca-6,9-diene-8-ones.
Authors of publication	Yuan, Zhenbo; Wei, Weiwei; Lin, Aijun; Yao, Hequan
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3370 - 3373
a	23.324 ± 0.008 Å
b	9.264 ± 0.003 Å
c	26.981 ± 0.009 Å
α	90°
β	105.014 ± 0.005°
γ	90°
Cell volume	5631 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1266
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.2076
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238928 (current)	2019-11-24	cif/ Adding structures of 1555597 via cif-deposit CGI script.	1555597.cif