Information card for entry 4036442

Structure parameters

• Formula: C25 H19 Br Cl3 N2 O P
• Calculated formula: C25 H19 Br Cl3 N2 O P
• SMILES: Brc1cc2n3c(c(c(P(=O)(c4ccccc4)c4ccccc4)c2nc1)C)ccc3.ClC(Cl)Cl
• Title of publication: Batch and Flow Synthesis of Pyrrolo[1,2-a]-quinolines via an Allene-Based Reaction Cascade.
• Authors of publication: Baumann, Marcus; Baxendale, Ian R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 21
• Pages of publication: 10806 - 10816
• a: 11.8026 ± 0.0002 Å
• b: 11.7519 ± 0.0002 Å
• c: 17.7173 ± 0.0003 Å
• α: 90°
• β: 98.8047 ± 0.0017°
• γ: 90°
• Cell volume: 2428.48 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No