Information card for entry 1503011

Structure parameters

• Formula: C25 H25 N O2 S
• Calculated formula: C25 H25 N O2 S
• SMILES: c1(ccc(cc1)C)C#C[C@H]1c2c(c3c(CCN1C)cc(c(c3)OC)OC)ccs2
• 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: 8.3323 ± 0.0007 Å
• b: 11.9758 ± 0.001 Å
• c: 10.5285 ± 0.0015 Å
• α: 90°
• β: 100.916 ± 0.004°
• γ: 90°
• Cell volume: 1031.59 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No