Crystallography Open Database

Information card for entry 2233225

Preview

Coordinates	2233225.cif
Structure factors	2233225.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	2,4-Di-<i>tert</i>-butyl-6-[(<i>R</i>/<i>S</i>)-1-(3,5-di-<i>tert</i>-butyl-2- hydroxyphenyl)ethyl]phenyl [(1<i>R</i>,4<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1- yl]methanesulfonate
Formula	C40 H60 O5 S
Calculated formula	C40 H60 O5 S
SMILES	S(=O)(=O)(Oc1c([C@@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@@]12C(=O)C[C@@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@]12C(=O)C[C@H](CC1)C2(C)C.S(=O)(=O)(Oc1c([C@@H](c2c(O)c(cc(c2)C(C)(C)C)C(C)(C)C)C)cc(cc1C(C)(C)C)C(C)(C)C)C[C@]12C(=O)C[C@H](CC1)C2(C)C
Title of publication	2,4-Di-<i>tert</i>-butyl-6-[(<i>R</i>/<i>S</i>)-1-(3,5-di-<i>tert</i>-butyl-2-hydroxyphenyl)ethyl]phenyl [(1<i>R</i>,4<i>S</i>)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
Authors of publication	Wang, Cheng; Wu, Jincai
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	1
Pages of publication	o93
a	18.2082 ± 0.0019 Å
b	10.6028 ± 0.0011 Å
c	20.287 ± 0.002 Å
α	90°
β	93.003 ± 0.002°
γ	90°
Cell volume	3911.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1236
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1755
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2233225.cif 2233225.hkl
181254	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/32.	2233225.cif 2233225.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2233225.cif 2233225.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233225.cif 2233225.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2233225.cif 2233225.hkl
34292	2012-02-14	hkl/ Adding Fobs data for the recently deposited IUCr structures.	2233225.cif 2233225.hkl
32284	2012-02-08	../uploads/cif-deposit/cod/cif Adding structures of 2233225 via cif-deposit CGI script.	2233225.cif