Information card for entry 4512197

Structure parameters

• Formula: C28 H20 Cl2 N4 O
• Calculated formula: C28 H20 Cl2 N4 O
• SMILES: Clc1ccc(C2=CC(Nc3c2c(nc(Oc2ccccc2)c3C#N)N)(c2ccc(Cl)cc2)C)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: 11.1947 ± 0.0004 Å
• b: 6.8437 ± 0.0003 Å
• c: 31.9454 ± 0.0012 Å
• α: 90°
• β: 99.735 ± 0.001°
• γ: 90°
• Cell volume: 2412.2 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.2231
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No