Crystallography Open Database

Information card for entry 7224943

Preview

Coordinates	7224943.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile
Chemical name	(Z)-6-Amino-3-(2-bromobenzylidene)-10-(2-bromophenyl)-4-oxo-8-(p-tolyl)-2-thiaspiro[4.5]deca-6,8-diene-7-carbonitrile
Formula	C30 H22 Br2 N2 O S
Calculated formula	C30 H22 Br2 N2 O S
SMILES	c1(ccccc1/C=C\1C(=O)[C@]2(CS1)[C@@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br.c1(ccccc1/C=C\1C(=O)[C@@]2(CS1)[C@H](C=C(C(=C2N)C#N)c1ccc(cc1)C)c1c(cccc1)Br)Br
Title of publication	Synthesis of highly functionalized 2-thiaspiro[4.5]deca-6,8-dienes via atom efficient tandem Michael addition/Thorpe-Ziegler cyclization
Authors of publication	Anusha Rani, Mani; Vivek Kumar, Sundaravel; Roja, Somi; Almansour, Abdulrahman Ibrahim; Kumar, Raju; Athimoolam, S.; Raju, Ranjith Kumar
Journal of publication	RSC Adv.
Year of publication	2016
a	7.8301 ± 0.0004 Å
b	9.9382 ± 0.0006 Å
c	18.0845 ± 0.0011 Å
α	76.797 ± 0.009°
β	83.778 ± 0.008°
γ	77.976 ± 0.006°
Cell volume	1337.29 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0379
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
182172 (current)	2016-04-16	cif/ Adding structures of 7224943 via cif-deposit CGI script.	7224943.cif