Information card for entry 4122697

Structure parameters

• Formula: C23.5 H33 Br Cl N3 O3
• Calculated formula: C23 H32 Br N3 O3
• SMILES: Brc1cccc2[C@]3(C(=O)Nc12)C([C@]1(O)C[C@H]2N([C@@H](C[C@H](O)C2)C)C[C@@]1(NC)C3)(C)C.Brc1cccc2[C@@]3(C(=O)Nc12)C([C@@]1(O)C[C@@H]2N([C@H](C[C@@H](O)C2)C)C[C@]1(NC)C3)(C)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: 9.951 ± 0.003 Å
• b: 10.858 ± 0.004 Å
• c: 12.328 ± 0.003 Å
• α: 114.423 ± 0.009°
• β: 90.61 ± 0.008°
• γ: 101.279 ± 0.007°
• Cell volume: 1183.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No