Information card for entry 4025658

Structure parameters

• Formula: C22 H26 N2 O
• Calculated formula: C22 H26 N2 O
• SMILES: c12ccccc1N[C@]1(C[C@](C(=O)N21)(C)c1ccc(cc1)CC(C)C)C
• Title of publication: Au(I)-Catalyzed Cascade Reaction Involving Formal Double Hydroamination of Alkynes Bearing Tethered Carboxylic Groups: An Easy Access to Fused Dihydrobenzimidazoles and Tetrahydroquinazolines
• Authors of publication: Nitin T. Patil; Anil Kumar Mutyala; Pediredla G. V. V. Lakshmi; Balakrishna Gajula; Balasubramanian Sridhar; Gurava Reddy Pottireddygari; Tadikamalla Prabhakar Rao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5963 - 5975
• a: 10.5601 ± 0.0006 Å
• b: 13.1228 ± 0.0007 Å
• c: 13.8186 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.96 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No