Information card for entry 4127785

Structure parameters

• Formula: C33 H36 N2 O2
• Calculated formula: C33 H36 N2 O2
• SMILES: O(c1ccc2C[C@@H]3N(C[C@@H](N(C3)Cc3ccccc3)CC3=CCC(=O)[C@H](c1c2)C3)Cc1ccccc1)C
• Title of publication: Total Syntheses of Herqulines B and C.
• Authors of publication: Zhu, Xu; McAtee, Christopher C.; Schindler, Corinna S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 8
• Pages of publication: 3409 - 3413
• a: 7.21026 ± 0.00009 Å
• b: 12.31353 ± 0.00012 Å
• c: 15.41477 ± 0.00014 Å
• α: 90°
• β: 96.9925 ± 0.001°
• γ: 90°
• Cell volume: 1358.4 ± 0.02 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No