Crystallography Open Database

Information card for entry 1504527

Preview

Coordinates	1504527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N2 O7 S2
Calculated formula	C27 H26 N2 O7 S2
SMILES	S1=C2N([C@H]3O[C@@H]([C@H](OC(=O)C)[C@H]3N2C(=S)C=1c1ccccc1)[C@H](OC(=O)C)COC(=O)C)c1ccccc1
Title of publication	Stepwise cycloadditions of mesoionic systems: thionation of thioisomünchnones by isothiocyanates.
Authors of publication	Cantillo, David; Avalos, Martín; Babiano, Reyes; Cintas, Pedro; Jiménez, José L; Light, Mark E.; Palacios, Juan C.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	6
Pages of publication	1079 - 1082
a	5.5191 ± 0.0002 Å
b	10.5983 ± 0.0004 Å
c	45.4937 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2661.07 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1154
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
176729 (current)	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.	1504527.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504527.cif
42142	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504527 via cif-deposit CGI script.	1504527.cif