Crystallography Open Database

Information card for entry 2217186

Preview

Structure parameters

Chemical name	2-Methyl-2-(4-nitrophenylsulfanyl)propanoic acid
Formula	C10 H11 N O4 S
Calculated formula	C10 H11 N O4 S
SMILES	c1(ccc(cc1)N(=O)=O)SC(C(=O)O)(C)C
Title of publication	2-Methyl-2-(4-nitrophenylsulfanyl)propanoic acid
Authors of publication	Navarrete-Vázquez, Gabriel; Villalobos-Molina, Rafael; Estrada-Soto, Samuel; Ortiz-Andrade, Rolffy; Tlahuext, Hugo
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	1
Pages of publication	o91 - o91
a	6.9382 ± 0.0008 Å
b	9.45 ± 0.0011 Å
c	9.6395 ± 0.0011 Å
α	66.371 ± 0.002°
β	87.995 ± 0.002°
γ	88.298 ± 0.002°
Cell volume	578.6 ± 0.12 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0567
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1232
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2217186.html