Information card for entry 4512196

Structure parameters

• Formula: C30 H26 N4 O2 S
• Calculated formula: C30 H26 N4 O2 S
• SMILES: S(c1ccccc1)c1nc(N)c2c(NC(c3ccc(OC)cc3)(C=C2c2ccc(OC)cc2)C)c1C#N
• 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: 24.3833 ± 0.0015 Å
• b: 10.9507 ± 0.0006 Å
• c: 21.0261 ± 0.0015 Å
• α: 90°
• β: 102.648 ± 0.003°
• γ: 90°
• Cell volume: 5478 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No