Information card for entry 4122700

Structure parameters

• Formula: C28 H42 Br Cl6 N3 O5
• Calculated formula: C26 H38 Br Cl2 N3 O5
• SMILES: Brc1cccc2[C@]3(C(=O)Nc12)C([C@]1(O)C[C@H]2[NH+]([C@@H](C[C@H](O)C2)C)C[C@@]1(NC)C3)(C)C.C(Cl)Cl.[O-]C(=O)C
• 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: 8.344 ± 0.002 Å
• b: 14.187 ± 0.003 Å
• c: 15.306 ± 0.003 Å
• α: 90°
• β: 105.013 ± 0.011°
• γ: 90°
• Cell volume: 1750 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No