Information card for entry 4122702

Structure parameters

• Formula: C20 H33 Cl3 N2 O5
• Calculated formula: C20 H33 Cl3 N2 O5
• SMILES: O1C2(OCC1)C([C@@]1(O)[C@](NC)(CC2)C(=O)N2[C@@H](C[C@H](O)C[C@H]2C1)C)(C)C.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: 6.1992 ± 0.0004 Å
• b: 12.3171 ± 0.0009 Å
• c: 30.606 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2337 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No