Crystallography Open Database

Information card for entry 1512104

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Structure parameters

Formula	C23 H25 N O4 S
Calculated formula	C23 H25 N O4 S
SMILES	S(=O)(=O)(/C=C/[C@@H]1N(Cc2ccccc2)C(=O)CC[C@H]1CC(=O)C)c1ccccc1.S(=O)(=O)(/C=C/[C@H]1N(Cc2ccccc2)C(=O)CC[C@@H]1CC(=O)C)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	12.5589 ± 0.0009 Å
b	8.3367 ± 0.0006 Å
c	21.2041 ± 0.0016 Å
α	90°
β	93.547 ± 0.003°
γ	90°
Cell volume	2215.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0443
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1512104.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.	1512104.cif
87234	2013-07-14	cif/ Adding structures of 1512104 via cif-deposit CGI script.	1512104.cif