Information card for entry 7155008

Structure parameters

• Formula: C35 H25 Cl N O2 P
• Calculated formula: C35 H25 Cl N O2 P
• SMILES: P(=O)(C(c1nc2c(cc1)cccc2)(c1ccc(Cl)cc1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Base catalysed intermolecular cyclisation of N-protected o-amino benzaldehyde/acetophenone with phosphorus/sulphur based allenes: facile synthesis of substituted quinolines.
• Authors of publication: Anitha, Mandala; Gangadhararao, G.; Kumara Swamy, K. C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3591 - 3602
• a: 9.6939 ± 0.0019 Å
• b: 21.405 ± 0.004 Å
• c: 27.668 ± 0.006 Å
• α: 90°
• β: 80.83 ± 0.03°
• γ: 90°
• Cell volume: 5668 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1643
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No