Information card for entry 4120225

Structure parameters

• Formula: C29 H35 Br N2 O3
• Calculated formula: C29 H35 Br N2 O3
• SMILES: Brc1c2N(C(=O)[C@]3(C[C@]4(O)[C@](O)(C[C@@H]5N([C@@H](C)CCC5)C4)C3(C)C)c2ccc1)Cc1ccccc1
• Title of publication: An Enantioselective Total Synthesis and Stereochemical Revision of (+)-Citrinadin B
• Authors of publication: Ke Kong; John A. Enquist; Monica E. McCallum; Genessa M. Smith; Takanori Matsumaru; Elnaz Menhaji-Klotz; John L. Wood
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10890 - 10893
• a: 7.341 ± 0.0006 Å
• b: 15.7811 ± 0.0013 Å
• c: 22.181 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2569.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No