Information card for entry 7158571

Structure parameters

• Formula: C21 H21 N O2
• Calculated formula: C21 H21 N O2
• SMILES: O1C2(OCC1)CCC(c1nc3c(c4c1cccc4)cccc3)CC2
• Title of publication: Photocatalyzed Alkylative Cyclization of 2-Isocyanobiphenyls with Unactivated Alkyl Iodides
• Authors of publication: Yatham, Veera Reddy; Tripathy, Alisha Rani; A, Rizwana Rahmathulla; Kumar, Amit
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 12.3306 ± 0.0009 Å
• b: 15.8437 ± 0.0012 Å
• c: 8.6085 ± 0.0007 Å
• α: 90°
• β: 94.257 ± 0.003°
• γ: 90°
• Cell volume: 1677.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1318
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No