Crystallography Open Database

Information card for entry 4023261

Preview

Structure parameters

Formula	C15 H11 N3 O S
Calculated formula	C15 H11 N3 O S
SMILES	C1(SN(C(=O)C=1C#N)C)Nc1cccc2ccccc12
Title of publication	A Rich Array of Reactions of Cyanomonothiocarbonylmalonamides RNHCSCH(CN)CONHR' and Their Thioenols RNHC(SH)=C(CN)CONHR'
Authors of publication	Ahmad Basheer; Zvi Rappoport
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	1386 - 1396
a	9.4831 ± 0.0006 Å
b	11.4227 ± 0.0007 Å
c	12.2955 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1331.88 ± 0.15 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023261.html