Information card for entry 7155010

Structure parameters

• Formula: C29 H32 N O6 P S
• Calculated formula: C29 H32 N O6 P S
• SMILES: P1(=O)(OCC(CO1)(C)C)/C(=C\1N(S(=O)(=O)c2ccc(cc2)C)c2c(C(C1)(C)O)cccc2)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: 34.28 ± 0.003 Å
• b: 17.6184 ± 0.0013 Å
• c: 25.486 ± 0.004 Å
• α: 90°
• β: 131.387 ± 0.003°
• γ: 90°
• Cell volume: 11548 ± 2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• 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: 0.1113
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No