Information card for entry 4122696

Structure parameters

• Formula: C25 H35 Br Cl7 N3 O3
• Calculated formula: C25 H35 Br Cl7 N3 O3
• SMILES: Brc1c2NC(=O)[C@]3(c2ccc1)C([C@]1(O)C[C@H]2[NH+]([C@@H](C[C@H](O)C2)C)C[C@@]1(NC)C3)(C)C.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl.Brc1c2NC(=O)[C@@]3(c2ccc1)C([C@@]1(O)C[C@@H]2[NH+]([C@H](C[C@@H](O)C2)C)C[C@]1(NC)C3)(C)C.[Cl-].ClC(Cl)Cl.ClC(Cl)Cl
• 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: 11.236 ± 0.003 Å
• b: 9.694 ± 0.002 Å
• c: 30.536 ± 0.007 Å
• α: 90°
• β: 99.891 ± 0.007°
• γ: 90°
• Cell volume: 3276.6 ± 1.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1792
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.2551
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.423
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No