Information card for entry 4025660

Structure parameters

• Formula: C12 H13 F N2 O
• Calculated formula: C12 H13 F N2 O
• SMILES: c12cccc(c1CN1C(=O)CCC1(C)N2)F
• 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: 6.5422 ± 0.0004 Å
• b: 17.2499 ± 0.001 Å
• c: 9.8157 ± 0.0006 Å
• α: 90°
• β: 100.007 ± 0.001°
• γ: 90°
• Cell volume: 1090.87 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0414
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No