Crystallography Open Database

Information card for entry 4022729

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Coordinates	4022729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 O5
Calculated formula	C21 H32 O5
Title of publication	Cyclobutanones through S~N~i' Ring Closure, a Mechanistic Study
Authors of publication	Martin A. Lovchik; Andreas Goeke; Georg Fráter
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2427 - 2433
a	6.3813 ± 0.0003 Å
b	9.4373 ± 0.0004 Å
c	16.948 ± 0.0009 Å
α	89.7 ± 0.002°
β	81.267 ± 0.003°
γ	87.576 ± 0.003°
Cell volume	1007.91 ± 0.08 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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