Crystallography Open Database

Information card for entry 1516129

Preview

Coordinates	1516129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 N2 O6 S2
Calculated formula	C37 H34 N2 O6 S2
SMILES	S(=O)(=O)(N1CC2=C(c3ccccc3)CC2=C(c2ccccc2)C(C\1=N/S(=O)(=O)c1ccc(cc1)C)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	17.511 ± 0.003 Å
b	10.814 ± 0.002 Å
c	23.711 ± 0.008 Å
α	90°
β	130.536 ± 0.018°
γ	90°
Cell volume	3412.4 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1516129.cif
119307	2014-07-05	cif/ Updating files of 1516129, 1516130, 1516131 Original log message: Adding full bibliography for 1516129--1516131.cif.	1516129.cif
113904	2014-05-17	cif/ Adding structures of 1516129 via cif-deposit CGI script.	1516129.cif