Information card for entry 4036966

Structure parameters

• Chemical name: 5-benzyl-8-chloro-12,13-dihydro-4bH-isoquinolino[2,1-a]quinazolin-6(5H)-one
• Formula: C23 H19 Cl N2 O
• Calculated formula: C23 H19 Cl N2 O
• SMILES: Clc1cc2C(=O)N(Cc3ccccc3)C3N(c2cc1)CCc1c3cccc1
• Title of publication: Scaffold Diversity through a Branching Double-Annulation Cascade Strategy: Iminium-Induced One-Pot Synthesis of Diverse Fused Tetrahydroisoquinoline Scaffolds.
• Authors of publication: Sharada, Duddu S.; Shinde, Anand H.; Patel, Srilaxmi M.; Vidyacharan, Shinde
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6463 - 6471
• a: 13.3763 ± 0.0007 Å
• b: 9.9725 ± 0.0005 Å
• c: 14.0504 ± 0.0007 Å
• α: 90°
• β: 96.255 ± 0.004°
• γ: 90°
• Cell volume: 1863.1 ± 0.16 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No