Information card for entry 4021949

Structure parameters

• Formula: C36 H29 N3 O8
• Calculated formula: C36 H29 N3 O8
• SMILES: N1(C(=O)c2ccc3c4c2c(ccc4C(=O)N(C3=O)[C@H](C(=O)OC)Cc2ccccc2)C1=O)[C@H](C(=O)OC)Cc1ccccc1.N#CC
• Title of publication: Efficient and Mild Microwave-Assisted Stepwise Functionalization of Naphthalenediimide with -Amino Acids
• Authors of publication: Paolo Pengo; G. Dan Pantoş; Sijbren Otto; Jeremy K. M. Sanders
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7063 - 7066
• a: 8.087 ± 0.0001 Å
• b: 8.2484 ± 0.0001 Å
• c: 12.1896 ± 0.0003 Å
• α: 82.999 ± 0.001°
• β: 81.897 ± 0.001°
• γ: 68.672 ± 0.001°
• Cell volume: 747.65 ± 0.02 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No