Crystallography Open Database

Information card for entry 1504879

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Structure parameters

Formula	C26 H28 Br N O6 S
Calculated formula	C26 H28 Br N O6 S
SMILES	Brc1ccc(C(=N\S(=O)(=O)c2ccc(cc2)C)\C=C(/CCC(=C)C(=O)OCC)C(=O)OCC)cc1
Title of publication	A phosphine-catalyzed [3 + 2] annulation reaction of modified allylic compounds and N-tosylimines.
Authors of publication	Zheng, Suqing; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4481 - 4484
a	6.1511 ± 0.0015 Å
b	10.631 ± 0.003 Å
c	21.677 ± 0.005 Å
α	77.882 ± 0.005°
β	85.276 ± 0.005°
γ	81.72 ± 0.006°
Cell volume	1369.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2124
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	0.76
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.	1504879.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.	1504879.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504879.cif
42429	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504879 via cif-deposit CGI script.	1504879.cif