Crystallography Open Database

Information card for entry 1502922

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Structure parameters

Common name	08228a
Formula	C20 H30 N2 O4 S Si
Calculated formula	C20 H30 N2 O4 S Si
SMILES	[Si](C(C)C)(C(C)C)(C(C)C)C1C(CCC=1)=NS(=O)(=O)c1ccc(cc1)N(=O)=O
Title of publication	A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides.
Authors of publication	Dekorver, Kyle A.; Hsung, Richard P.; Lohse, Andrew G.; Zhang, Yu
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1840 - 1843
a	21.878 ± 0.0014 Å
b	8.1149 ± 0.0005 Å
c	12.6652 ± 0.0008 Å
α	90°
β	105.15 ± 0.001°
γ	90°
Cell volume	2170.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502922.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.	1502922.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502922.cif
36873	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502922 via cif-deposit CGI script.	1502922.cif