Information card for entry 4512194

Structure parameters

• Formula: C22 H14 Cl2 N4
• Calculated formula: C22 H14 Cl2 N4
• SMILES: Clc1ccc(C2=C(C(=C(C#N)C#N)NC(C2)(C)c2ccc(Cl)cc2)C#N)cc1
• Title of publication: Pseudo-five-component domino strategy for the combinatorial library synthesis of [1,6] naphthyridines-an on-water approach.
• Authors of publication: Das, Paramita; Chaudhuri, Tandrima; Mukhopadhyay, Chhanda
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 606 - 613
• a: 6.8826 ± 0.0003 Å
• b: 9.9286 ± 0.0011 Å
• c: 14.9213 ± 0.0016 Å
• α: 87.899 ± 0.009°
• β: 79.461 ± 0.007°
• γ: 81.747 ± 0.007°
• Cell volume: 992 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No