Information card for entry 8101754

Structure parameters

• Chemical name: diethyl 2-(2-methyl-5-nitrothiazol-4-ylmethylene)malonate
• Formula: C12 H14 N2 O6 S
• Calculated formula: C12 H14 N2 O6 S
• SMILES: s1c(nc(c1N(=O)=O)C=C(C(=O)OCC)C(=O)OCC)C
• Title of publication: Crystal structure of diethyl 2-(2-methyl-5-nitrothiazol-4-ylmethylene) malonate, C~12~H~14~N~2~O~6~S
• Authors of publication: M. D. Crozet; M. Giorgi; T. Terme; P. Vanelle
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 219 - 220
• a: 8.017 ± 0.0001 Å
• b: 23.673 ± 0.0004 Å
• c: 8.83 ± 0.0001 Å
• α: 90°
• β: 115.759 ± 0.001°
• γ: 90°
• Cell volume: 1509.29 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No