Information card for entry 4127189

Structure parameters

• Common name: ECG1
• Formula: C36 H34 N4 O4
• Calculated formula: C36 H34 N4 O4
• SMILES: O(Cc1ccccc1)C(=O)N1[C@H]2[C@@](c3ccccc3N2)([C@]23c4ccccc4N[C@H]2N(C(=O)OCc2ccccc2)CC3)CC1.O(Cc1ccccc1)C(=O)N1[C@@H]2[C@](c3ccccc3N2)([C@@]23c4ccccc4N[C@@H]2N(C(=O)OCc2ccccc2)CC3)CC1
• Title of publication: Enantioselective Synthesis of Pyrroloindolines via Noncovalent Stabilization of Indole Radical Cations and Applications to the Synthesis of Alkaloid Natural Products.
• Authors of publication: Gentry, Emily C.; Rono, Lydia J.; Hale, Martina E.; Matsuura, Rei; Knowles, Robert R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 9.725 ± 0.009 Å
• b: 11.882 ± 0.007 Å
• c: 16.226 ± 0.011 Å
• α: 109.43 ± 0.02°
• β: 93.08 ± 0.03°
• γ: 109.33 ± 0.04°
• Cell volume: 1640 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No