Information card for entry 7154644

Structure parameters

• Formula: C37 H53 N O4
• Calculated formula: C37 H53 N O4
• SMILES: O([C@@H]1[C@@H](N2C(=O)CC[C@@H](OCc3ccc(OC)cc3)[C@H]2C1)CC(=C)C)[C@@H](c1c(C(C)C)cc(cc1C(C)C)C(C)C)C.O([C@H]1[C@H](N2C(=O)CC[C@H](OCc3ccc(OC)cc3)[C@@H]2C1)CC(=C)C)[C@H](c1c(C(C)C)cc(cc1C(C)C)C(C)C)C
• Title of publication: A new approach to the 8b-azaacenaphthylene ring system.
• Authors of publication: Kamath, Anushree; Fabritius, Charles-Henry; Philouze, Christian; Delair, Philippe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 38
• Pages of publication: 9834 - 9843
• a: 8.3651 ± 0.0017 Å
• b: 10.416 ± 0.002 Å
• c: 21.073 ± 0.004 Å
• α: 103.176 ± 0.013°
• β: 92.751 ± 0.015°
• γ: 74.496 ± 0.015°
• Cell volume: 1722.6 ± 0.6 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.1091
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No