Crystallography Open Database

Information card for entry 7150850

Preview

Coordinates	7150850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N3 O S
Calculated formula	C11 H11 N3 O S
SMILES	C(=C(\C(=S)Nc1ccccc1)C#N)(NC)\O
Title of publication	Enols and thioenols of substituted cyanomonothiocarbonylmalonamides: structures, enolization vs. thioenolization, equilibria and conformations
Authors of publication	Basheer, Ahmad; Rappoport, Zvi
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	6
Pages of publication	1071 - 1082
a	9.4637 ± 0.0005 Å
b	9.9527 ± 0.0006 Å
c	13.2117 ± 0.0008 Å
α	81.31 ± 0.001°
β	79.178 ± 0.001°
γ	68.971 ± 0.001°
Cell volume	1136.1 ± 0.11 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 1 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	0.0502
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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