Crystallography Open Database

Information card for entry 1523944

Preview

Coordinates	1523944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 N2 O4 S4
Calculated formula	C32 H30 N2 O4 S4
SMILES	S(C1=CN(S(=O)(=O)c2ccc(cc2)C)C(Sc2ccccc2)(CC1)/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	Tandem 1,2-sulfur migration and (aza)-Diels‒Alder reaction of β-thio-α-diazoimines: rhodium catalyzed synthesis of (fused)-polyhydropyridines, and cyclohexenes
Authors of publication	Yadagiri, Dongari; Anbarasan, Pazhamalai
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	10
Pages of publication	5847
a	11.2966 ± 0.0002 Å
b	12.1022 ± 0.0003 Å
c	12.7036 ± 0.0003 Å
α	85.244 ± 0.001°
β	70.619 ± 0.001°
γ	77.661 ± 0.001°
Cell volume	1600.36 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
171425 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	1523944.cif
170927	2015-12-09	cif/ Updating files of 1523944 Original log message: Adding full bibliography for 1523944.cif.	1523944.cif
144568	2015-07-11	cif/ Adding structures of 1523944 via cif-deposit CGI script.	1523944.cif