Information card for entry 7150264

Structure parameters

• Chemical name: 2-Anilino-6-(N-tert-butyloxycarbonylmethylanilino)-3-nitropyridine
• Formula: C23 H24 N4 O4
• Calculated formula: C23 H24 N4 O4
• SMILES: O=N(=O)c1ccc(nc1Nc1ccccc1)N(c1ccccc1)CC(=O)OC(C)(C)C
• Title of publication: Synthesis and conformational properties of 2,6-bis-anilino-3-nitropyridines.
• Authors of publication: Schmid, Sylvia; Röttgen, Martin; Thewalt, Ulf; Austel, Volkhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 3408 - 3421
• a: 7.6072 ± 0.0017 Å
• b: 24.695 ± 0.004 Å
• c: 11.851 ± 0.003 Å
• α: 90°
• β: 108.06 ± 0.03°
• γ: 90°
• Cell volume: 2116.6 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No