Information card for entry 1547069

Structure parameters

• Formula: C38 H35 Cl3 N2 O8
• Calculated formula: C38 H35 Cl3 N2 O8
• SMILES: O/C(=C\1[C@H](C(=C([C@@H]1C(=O)N[C@@H](C)c1cccc2ccccc12)C(=O)OC)C(=O)OC)C(=O)OC)N[C@@H](C)c1cccc2ccccc12.C(Cl)(Cl)Cl
• Title of publication: Methods for the Synthesis of Functionalized Pentacarboxycyclopentadienes.
• Authors of publication: Gheewala, Chirag D.; Radtke, M. Alex; Hui, Jessica; Hon, Alec B.; Lambert, Tristan H.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4227 - 4230
• a: 6.3428 ± 0.0017 Å
• b: 21.435 ± 0.006 Å
• c: 25.73 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3498.2 ± 1.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1265
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No