Crystallography Open Database

Information card for entry 1516130

Preview

Coordinates	1516130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 N4 O6 S2
Calculated formula	C39 H32 N4 O6 S2
SMILES	S(=O)(=O)(N(CC#Cc1ccc(C#N)cc1)C(N(S(=O)(=O)c1ccc(cc1)C)CC#Cc1ccc(cc1)C#N)=CC(=O)OCC)c1ccc(C)cc1
Title of publication	Access to Cyclobutene-Fused Azepines through Au-Catalyzed Cycloisomerization of Stable Alkyne Tethered Ketene N,N-Acetals.
Authors of publication	Nayak, Sanatan; Ghosh, Nayan; Sahoo, Akhila K.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2996 - 2999
a	15.0516 ± 0.0015 Å
b	28.646 ± 0.003 Å
c	18.0316 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	7774.7 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.1591
Residual factor for significantly intense reflections	0.0803
Weighted residual factors for significantly intense reflections	0.1998
Weighted residual factors for all reflections included in the refinement	0.2453
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1516130.cif
119307	2014-07-05	cif/ Updating files of 1516129, 1516130, 1516131 Original log message: Adding full bibliography for 1516129--1516131.cif.	1516130.cif
113905	2014-05-17	cif/ Adding structures of 1516130 via cif-deposit CGI script.	1516130.cif