Crystallography Open Database

Information card for entry 7155589

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Structure parameters

Formula	C20 H20 O5 S
Calculated formula	C20 H20 O5 S
SMILES	S(=O)(=O)(OC(=C\C(=O)OCC)\C=C\c1ccccc1)c1ccc(cc1)C
Title of publication	[3, 3]-Sigmatropic Rearrangement of Allenic Alcohols: Stereoselective Synthesis of 1,3-Diene-2-ol Sulfonates
Authors of publication	Zhao, Yuyang; Wang, Yurong; Gu, Zhanshou; Wang, Zhiming
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	10.141 ± 0.002 Å
b	17.015 ± 0.004 Å
c	14.611 ± 0.002 Å
α	90°
β	132.351 ± 0.008°
γ	90°
Cell volume	1863.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155589.cif
195538	2017-04-19	cif/ Adding structures of 7155588, 7155589 via cif-deposit CGI script.	7155589.cif