Crystallography Open Database

Information card for entry 4104551

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Structure parameters

Formula	C26 H41 F3 N2 O5 S
Calculated formula	C26 H41 F3 N2 O5 S
SMILES	c1n2c(OC[C@@]32[C@@H](CC[C@H](C3)C)C(C)C)c2[n+]1[C@]1(CO2)[C@@H](CC[C@H](C1)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	IBiox[(-)-menthyl]: A Sterically Demanding Chiral NHC Ligand
Authors of publication	Sebastian Würtz; Claudia Lohre; Roland Fröhlich; Klaus Bergander; Frank Glorius
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8344 - 8345
a	10.6231 ± 0.0003 Å
b	14.0223 ± 0.0005 Å
c	19.2344 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2865.16 ± 0.19 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4104551.cif
178791	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 4/10/45.	4104551.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104551.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104551.cif
29576	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104551 via cif-deposit CGI script.	4104551.cif