Information card for entry 7155009

Structure parameters

• Formula: C30 H22 Cl N O3 S
• Calculated formula: C30 H22 Cl N O3 S
• SMILES: S(=O)(=O)(C(c1ccccc1)(C(=O)c1ccccc1)c1nc2ccccc2c(c1)C)c1ccc(Cl)cc1
• 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: 10.626 ± 0.002 Å
• b: 11.358 ± 0.002 Å
• c: 21.635 ± 0.004 Å
• α: 104.76 ± 0.03°
• β: 91.46 ± 0.03°
• γ: 90.01 ± 0.03°
• Cell volume: 2524.1 ± 0.9 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: 0.0877
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2468
• Weighted residual factors for all reflections included in the refinement: 0.2541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No