Information card for entry 4127786

Structure parameters

• Formula: C27 H35 Cl N2 O2
• Calculated formula: C27 H35 Cl N2 O2
• SMILES: [Cl-].O(c1ccc2C[C@@H]3[NH+](C[C@@H](N(C3)Cc3ccccc3)CC3CC[C@@H](O)[C@@H](c1c2)C=3)C)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: 10.8605 ± 0.0002 Å
• b: 8.5051 ± 0.0001 Å
• c: 15.6375 ± 0.0004 Å
• α: 90°
• β: 106.459 ± 0.002°
• γ: 90°
• Cell volume: 1385.24 ± 0.05 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2434
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No