Crystallography Open Database

Information card for entry 1516131

Preview

Coordinates	1516131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 N2 O8 S2
Calculated formula	C39 H38 N2 O8 S2
SMILES	S(=O)(=O)(N1/C(=N/S(=O)(=O)c2ccc(cc2)C)C(C(=C2C(=C(c3ccc(OC)cc3)C2)C1)c1ccc(OC)cc1)C(=O)OCC)c1ccc(cc1)C
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	8.7849 ± 0.0011 Å
b	12.6893 ± 0.0016 Å
c	16.278 ± 0.002 Å
α	85.618 ± 0.01°
β	79.626 ± 0.011°
γ	82.116 ± 0.011°
Cell volume	1765.6 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2709
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	0.841
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.	1516131.cif
119307	2014-07-05	cif/ Updating files of 1516129, 1516130, 1516131 Original log message: Adding full bibliography for 1516129--1516131.cif.	1516131.cif
113906	2014-05-17	cif/ Adding structures of 1516131 via cif-deposit CGI script.	1516131.cif