Information card for entry 7155007

Structure parameters

• Formula: C15 H10 Cl N O
• Calculated formula: C15 H10 Cl N O
• SMILES: Clc1ccc(c2cc3c([nH]c2=O)cccc3)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: 17.482 ± 0.004 Å
• b: 5.9043 ± 0.0013 Å
• c: 23.251 ± 0.005 Å
• α: 90°
• β: 100.505 ± 0.003°
• γ: 90°
• Cell volume: 2359.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No