Crystallography Open Database

Information card for entry 1506264

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Structure parameters

Formula	C23 H26 Cl3 F3 N2 O6 S
Calculated formula	C23 H26 Cl3 F3 N2 O6 S
SMILES	S(=O)(=O)(N1C=CC2(C=C1)C(=O)N([C@H]2C(=O)OC(C)(C)C)[C@@H](C)c1ccc(OC)cc1)C(F)(F)F.ClC(Cl)Cl
Title of publication	Azabicyclic amino acids by stereoselective dearomatizing cyclization of the enolates of N-nicotinoyl glycine derivatives.
Authors of publication	Arnott, Gareth; Clayden, Jonathan; Hamilton, Stuart D.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5325 - 5328
a	6.4308 ± 0.0003 Å
b	14.8616 ± 0.0007 Å
c	29.0316 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2774.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0299
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	1506264.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.	1506264.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506264.cif
48136	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506263, 1506264 via cif-deposit CGI script.	1506264.cif