Information card for entry 1503010

Structure parameters

• Formula: C34 H33 N O3
• Calculated formula: C34 H33 N O3
• SMILES: c12cc(c(cc1CCN(C(c1c2cccc1)C#Cc1ccc(cc1)C)Cc1ccc(cc1)OC)OC)OC
• Title of publication: Diversity-oriented synthesis of dibenzoazocines and dibenzoazepines via a microwave-assisted intramolecular A(3)-coupling reaction.
• Authors of publication: Bariwal, Jitender B.; Ermolat'ev, Denis S.; Glasnov, Toma N.; Van Hecke, Kristof; Mehta, Vaibhav P.; Van Meervelt, Luc; Kappe, C. Oliver; Van der Eycken, Erik V.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2774 - 2777
• a: 15.134 ± 0.004 Å
• b: 7.946 ± 0.0018 Å
• c: 23.633 ± 0.005 Å
• α: 90°
• β: 91.625 ± 0.004°
• γ: 90°
• Cell volume: 2840.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No