Information card for entry 2012525

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino- 9,10-dimethoxybenzo[a]quinolizine-water (2/5)
• Formula: C23 H22 Cl N4 O4.5
• Calculated formula: C23 H17 Cl N4 O2
• SMILES: Clc1ccc(C2=C(C(N3C(=C2C#N)c2cc(OC)c(OC)cc2CC3)=N)C#N)cc1
• Title of publication: 2-(4-Chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-9,10-dimethoxybenzo[<i>a</i>]quinolizine‒water (2/5)
• Authors of publication: Linden, Anthony; Awad, Enas M.; Elwan, Nehal M.; Hassaneen, Hamdi M.; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o122 - o124
• a: 17.4665 ± 0.0018 Å
• b: 17.0031 ± 0.0016 Å
• c: 7.347 ± 0.003 Å
• α: 90°
• β: 94.566 ± 0.018°
• γ: 90°
• Cell volume: 2175 ± 0.9 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes