Crystallography Open Database

Information card for entry 1505987

Preview

Coordinates	1505987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.18 H36.37 Cl0.37 N2 O9 S2
Calculated formula	C31.185 H36.37 Cl0.37 N2 O9 S2
SMILES	CCOC(=O)C1(SCN2C(=O)N(c3c2cccc3)CSC(Cc2ccc(C1)cc2)(C(=O)OCC)C(=O)OCC)C(=O)OCC.ClCCl
Title of publication	Macrocycle ring expansion by double Stevens rearrangement.
Authors of publication	Ellis-Holder, Keisha K; Peppers, Brian P.; Kovalevsky, Andrei Yu; Diver, Steven T.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2511 - 2514
a	14.2546 ± 0.0014 Å
b	14.3641 ± 0.0014 Å
c	17.5605 ± 0.0017 Å
α	111.433 ± 0.002°
β	98.995 ± 0.002°
γ	102.094 ± 0.002°
Cell volume	3163.7 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1079
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2399
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1505987.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505987.cif
47906	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505987 via cif-deposit CGI script.	1505987.cif