Crystallography Open Database

Information card for entry 1512106

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Structure parameters

Common name	CP197PPf2'
Formula	C21 H31 N O5 S Si
Calculated formula	C21 H31 N O5 S Si
SMILES	S(=O)(=O)(/C=C/[C@H]([C@H]([Si](C)(C)C)CC(=O)OCC)N1CCCC1=O)c1ccccc1.S(=O)(=O)(/C=C/[C@@H]([C@@H]([Si](C)(C)C)CC(=O)OCC)N1CCCC1=O)c1ccccc1
Title of publication	Free-Radical Carbo-alkenylation of Enamides and Ene-carbamates.
Authors of publication	Poittevin, Clément; Liautard, Virginie; Beniazza, Redouane; Robert, Frédéric; Landais, Yannick
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2814 - 2817
a	11.7276 ± 0.0007 Å
b	9.507 ± 0.0006 Å
c	20.4752 ± 0.0013 Å
α	90°
β	100.808 ± 0.001°
γ	90°
Cell volume	2242.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0334
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1512106.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.	1512106.cif
87236	2013-07-14	cif/ Adding structures of 1512106 via cif-deposit CGI script.	1512106.cif