Crystallography Open Database

Information card for entry 4023265

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Structure parameters

Formula	C10 H15 N3 O S
Calculated formula	C10 H15 N3 O S
SMILES	C1(=C(C(=O)NC(C)(C)S1)C#N)NC(C)C
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	7.5503 ± 0.0005 Å
b	8.2831 ± 0.0005 Å
c	10.0876 ± 0.0007 Å
α	86.381 ± 0.001°
β	69.409 ± 0.001°
γ	85.586 ± 0.001°
Cell volume	588.38 ± 0.07 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	0.0419
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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