Information card for entry 7158703

Structure parameters

• Chemical name: C36H30N4O3
• Formula: C36 H30 N4 O3
• Calculated formula: C36 H30 N4 O3
• SMILES: O=C(Nc1c2ncccc2ccc1)[C@@H](N1C(=O)c2c(C1=O)cccc2)[C@@H](c1cc2c3c(n(c2cc1)C)cccc3)CCC.O=C(Nc1c2ncccc2ccc1)[C@H](N1C(=O)c2c(C1=O)cccc2)[C@H](c1cc2c3c(n(c2cc1)C)cccc3)CCC
• 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: 11.0633 ± 0.0006 Å
• b: 18.6689 ± 0.001 Å
• c: 14.535 ± 0.0008 Å
• α: 90°
• β: 99.768 ± 0.005°
• γ: 90°
• Cell volume: 2958.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• 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: 0.1806
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No