Information card for entry 4034463

Structure parameters

• Formula: C22 H23 N3 O2
• Calculated formula: C22 H23 N3 O2
• SMILES: O=C1N(c2ccc(cc2c2[nH]c3ccccc3c12)C)CC(=O)NC(C)(C)C
• Title of publication: Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused Polyheterocycles.
• Authors of publication: Wang, Qian; Osipyan, Angelina; Konstantinidou, Markella; Butera, Roberto; Mgimpatsang, Kumchok C.; Shishkina, Svitlana V.; Dömling, Alexander
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12148 - 12156
• a: 7.8798 ± 0.0007 Å
• b: 11.5501 ± 0.0008 Å
• c: 21.2513 ± 0.0019 Å
• α: 90°
• β: 100.393 ± 0.008°
• γ: 90°
• Cell volume: 1902.4 ± 0.3 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: 0.1459
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No