Crystallography Open Database

Information card for entry 4021885

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Coordinates	4021885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20.5 H20 O3
Calculated formula	C20.5 H20 O3
Title of publication	Strategies for Expanding Structural Diversity Available from Olefin Isomerization-Claisen Rearrangement Reactions
Authors of publication	Benjamin D. Stevens; Christopher J. Bungard; Scott G. Nelson
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6397 - 6402
a	10.359 ± 0.0005 Å
b	21.7109 ± 0.001 Å
c	16.1006 ± 0.0007 Å
α	90°
β	106.263 ± 0.001°
γ	90°
Cell volume	3476.2 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1535
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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