Information card for entry 4122701

Structure parameters

• Formula: C35 H52 N4 O4
• Calculated formula: C35 H52 N4 O4
• SMILES: C1(=O)[C@@]2(c3cccc(c3N1)C#CC(C)C)C[C@]1(CN3[C@H](C[C@H](C[C@@H]3C[C@@]1(C2(C)C)O)OC(=O)[C@H](C(C)C)N(C)C)C)NC
• Title of publication: Enantioselective Total Syntheses of Citrinadins A and B. Stereochemical Revision of Their Assigned Structures.
• Authors of publication: Bian, Zhiguo; Marvin, Christopher C.; Pettersson, Martin; Martin, Stephen F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 40
• Pages of publication: 14184
• a: 14.7885 ± 0.0018 Å
• b: 15.481 ± 0.002 Å
• c: 14.806 ± 0.002 Å
• α: 90°
• β: 98.104 ± 0.011°
• γ: 90°
• Cell volume: 3355.8 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No