Crystallography Open Database

Information card for entry 4026985

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Structure parameters

Formula	C21 H22 N2 O6 S
Calculated formula	C21 H22 N2 O6 S
SMILES	S1(=O)(=O)N2[C@@H](CC(C2)(c2ccccc2)c2ccccc2)[C@H](N1C(=O)OC)C(=O)OC.S1(=O)(=O)N2[C@H](CC(C2)(c2ccccc2)c2ccccc2)[C@@H](N1C(=O)OC)C(=O)OC
Title of publication	Palladium-Catalyzed Intramolecular Diamination of Acrylic Esters Using Sulfamates as Nitrogen Source
Authors of publication	Patricia Chávez; Jonathan Kirsch; Jan Streuff; Kilian Muñiz
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1922 - 1930
a	16.9652 ± 0.0008 Å
b	11.2859 ± 0.0005 Å
c	10.6969 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2048.11 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1022
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026985.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026985.cif
81050	2013-04-13	cif/ Adding structures of 4026985 via cif-deposit CGI script.	4026985.cif