Crystallography Open Database

Information card for entry 1506241

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Structure parameters

Formula	C25 H28 Cl2 N2 O8 S
Calculated formula	C25 H28 Cl2 N2 O8 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)N[C@@H]([C@](C#C)(C)Oc1cc(ccc1OC)C=O)C(=O)NCC(=O)OC.C(Cl)Cl
Title of publication	Trisubstituted aziridine ring-opening by phenol derivatives: stereo- and regioselective formation of chiral tertiary alkyl-aryl ethers.
Authors of publication	Li, Pixu; Forbeck, Erin M.; Evans, Cory D.; Joullié, Madeleine M
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	22
Pages of publication	5105 - 5107
a	12.29 ± 0.03 Å
b	9.62 ± 0.02 Å
c	12.49 ± 0.03 Å
α	90°
β	100.76 ± 0.03°
γ	90°
Cell volume	1451 ± 6 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506241.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506241.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506241.cif
48114	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506241 via cif-deposit CGI script.	1506241.cif