Crystallography Open Database

Information card for entry 4107632

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Structure parameters

Formula	C22 H23 F3 N2 O9 S
Calculated formula	C22 H23 F3 N2 O9 S
SMILES	c1cc(N(C)C)cc[n+]1/C(=C(\C(=O)OC)C(=O)c1ccc(OC)cc1)C(=O)OC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Nucleophilic β-Oniovinylation: Concept, Mechanism, Scope, and Applications
Authors of publication	Robert Weiss; Matthias Bess; Stefan M. Huber; Frank W. Heinemann
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4610 - 4617
a	10.4239 ± 0.0002 Å
b	19.349 ± 0.0006 Å
c	13.3476 ± 0.0004 Å
α	90°
β	111.623 ± 0.0015°
γ	90°
Cell volume	2502.66 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0682
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4107632.cif
178822	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/76.	4107632.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107632.cif
55781	2012-05-07	cif/ Adding structures of 4107632 via cif-deposit CGI script.	4107632.cif