Crystallography Open Database

Information card for entry 1504528

Preview

Coordinates	1504528.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 N3 O9
Calculated formula	C34 H31 N3 O9
SMILES	c1ccccc1[C@H]1C(=O)N2[C@H](N([C@@H]3[C@H]2[C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)O3)OC(=O)C)c2ccccc2)N(C1=O)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	19.1489 ± 0.0017 Å
b	22.7405 ± 0.0019 Å
c	7.644 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3328.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1431
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504528.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504528.cif
42143	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504528 via cif-deposit CGI script.	1504528.cif