Crystallography Open Database

Information card for entry 4026869

Preview

Coordinates	4026869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Br N2 O3 S2
Calculated formula	C27 H23 Br N2 O3 S2
SMILES	BrC[C@H]1C=C([C@H](c2ccccc2)N1S(=O)(=O)c1cccc2c1nccc2)S(c1ccc(cc1)C)=O
Title of publication	An Approach to the Stereoselective Synthesis of Enantiopure Dihydropyrroles and Aziridines from a Common Sulfinyl-Sulfinamide Intermediate
Authors of publication	Alma Viso; Roberto Fernández de la Pradilla; Mercedes Ureña; Robert H. Bates; Miguel A. del Águila; Ignacio Colomer
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	525 - 542
a	9.5539 ± 0.0002 Å
b	11.8301 ± 0.0002 Å
c	22.8098 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2578.05 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
178447 (current)	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 4/02/68.	4026869.cif
80923	2013-04-11	cif/ Adding structures of 4026869 via cif-deposit CGI script.	4026869.cif