Information card for entry 2006524

Structure parameters

• Formula: C13 H12 N4 O4
• Calculated formula: C13 H12 N4 O4
• SMILES: O=N(=O)c1c(N[C@@H](c2ccccc2)C)ncc(N(=O)=O)c1
• Title of publication: 3,5-Dinitro-2-{[(<i>R</i>)-({-})-1-phenylethyl]amino}pyridine
• Authors of publication: Cole, Jacqueline M.; Howard, Judith A. K.; MacBride, J. A. Hugh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1331 - 1334
• a: 8.389 ± 0.001 Å
• b: 8.58 ± 0.001 Å
• c: 8.934 ± 0.001 Å
• α: 90°
• β: 93.689 ± 0.002°
• γ: 90°
• Cell volume: 641.72 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1276
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.169
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No