Information card for entry 7152409

Structure parameters

• Formula: C29 H29 Br Cl N7 O4
• Calculated formula: C29 H29 Br Cl N7 O4
• SMILES: Brc1ccc(C2c3c(N)c(c(nc3N(C3=C2C(=O)OC3)c2ccc(Cl)cc2)N)C#N)cc1.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: New domino heteroannulation of enaminones: synthesis of diverse fused naphthyridines.
• Authors of publication: Li, Jing; Yu, Yan; Tu, Man-Su; Jiang, Bo; Wang, Shu-Liang; Tu, Shu-Jiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 28
• Pages of publication: 5361 - 5365
• a: 10.19 ± 0.0009 Å
• b: 11.952 ± 0.0011 Å
• c: 14.064 ± 0.0013 Å
• α: 83.637 ± 0.002°
• β: 82.432 ± 0.001°
• γ: 68.667 ± 0.001°
• Cell volume: 1577.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2931
• Residual factor for significantly intense reflections: 0.1395
• Weighted residual factors for significantly intense reflections: 0.3371
• Weighted residual factors for all reflections included in the refinement: 0.4255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No