Crystallography Open Database

Information card for entry 1547196

Preview

Coordinates	1547196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O5
Calculated formula	C20 H22 O5
SMILES	O(C1(OC)[C@@]23C(=CC(=O)[C@@H]3C[C@H](C1=O)C=C2)CC#CC(C)(C=O)C)C.O(C1(OC)[C@]23C(=CC(=O)[C@H]3C[C@@H](C1=O)C=C2)CC#CC(C)(C=O)C)C
Title of publication	Double-Diels-Alder Approach to Maoecrystal V. Unexpected C-C Bond-Forming Fragmentations of the [2.2.2]-Bicyclic Core.
Authors of publication	Smith, Brandon R.; Njardarson, Jon T.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5316 - 5319
a	12.3331 ± 0.0006 Å
b	12.5411 ± 0.0005 Å
c	12.506 ± 0.0006 Å
α	90°
β	117.489 ± 0.001°
γ	90°
Cell volume	1715.93 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0718
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
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
202775 (current)	2017-11-07	cif/ Updating files of 1547195, 1547196 Original log message: Adding full bibliography for 1547195--1547196.cif.	1547196.cif
200946	2017-09-16	cif/ Adding structures of 1547196 via cif-deposit CGI script.	1547196.cif