Information card for entry 4035405

Structure parameters

• Formula: C33 H45 N O2
• Calculated formula: C33 H45 N O2
• SMILES: O=C(NC(C)(C)C)c1c2[C@@H]([C@@H](O)c3cc(cc4ccc(cc1C(C)(C)C)c2c34)C(C)(C)C)CCCC.O=C(NC(C)(C)C)c1c2[C@H]([C@H](O)c3cc(cc4ccc(cc1C(C)(C)C)c2c34)C(C)(C)C)CCCC
• Title of publication: Alkylation of the K-Region in a Sterically Hindered Pyrene Carboxamide via Directed Reaction with Alkyllithiums under Air.
• Authors of publication: Ciechańska, Magdalena; Wrona-Piotrowicz, Anna; Makal, Anna; Zakrzewski, Janusz
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12793 - 12797
• a: 16.1532 ± 0.0006 Å
• b: 19.5027 ± 0.0006 Å
• c: 18.8925 ± 0.0007 Å
• α: 90°
• β: 104.25 ± 0.004°
• γ: 90°
• Cell volume: 5768.6 ± 0.4 ų
• Cell temperature: 150.11 ± 0.1 K
• Ambient diffraction temperature: 150.11 ± 0.1 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: 0.0781
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No