Crystallography Open Database

Information card for entry 7111761

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Structure parameters

Formula	C32 H37 F2 N O3 S2
Calculated formula	C32 H37 F2 N O3 S2
Title of publication	Transannular, decarboxylative Claisen rearrangement reactions for the synthesis of sulfur-substituted vinylcyclopropanes
Authors of publication	Craig, Donald; Gore, Sophie J.; Lansdell, Mark I.; Lewis, Simon E.; Mayweg, Alexander V. W.; White, Andrew J. P.
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	4991 - 4993
a	11.4277 ± 0.0003 Å
b	11.7915 ± 0.0003 Å
c	22.841 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3077.82 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111761.cif
180231	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/17.	7111761.cif
96769	2014-01-29	cif/ Adding structures of 7111761 via cif-deposit CGI script.	7111761.cif