Information card for entry 7158704

Structure parameters

• Formula: C44 H30 N4 O3
• Calculated formula: C44 H30 N4 O3
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H](C(=O)Nc1c2ncccc2ccc1)[C@@H](c1cc2c(n(c3ccccc3)c3c2cccc3)cc1)c1ccccc1.O=C1N(C(=O)c2c1cccc2)[C@@H](C(=O)Nc1c2ncccc2ccc1)[C@H](c1cc2c(n(c3ccccc3)c3c2cccc3)cc1)c1ccccc1
• Title of publication: Construction of carbazole-based unnatural amino acid scaffolds via Pd(ii)-catalyzed C(sp3)–H functionalization
• Authors of publication: Kaur, Ramandeep; Banga, Shefali; Babu, Srinivasarao Arulananda
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.125 ± 0.0004 Å
• b: 13.07 ± 0.0006 Å
• c: 14.0121 ± 0.0006 Å
• α: 77.779 ± 0.004°
• β: 79.315 ± 0.003°
• γ: 84.97 ± 0.003°
• Cell volume: 1954.23 ± 0.15 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1838
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No