Information card for entry 1502461

Structure parameters

• Formula: C31 H31 N3 O6
• Calculated formula: C31 H31 N3 O6
• SMILES: O=C(N1C(=O)OC[C@H]1Cc1ccccc1)[C@H]([C@@H](O)c1cccc2nc3c(cccc3nc12)C(=O)OC)CCCC
• Title of publication: The revised structure, total synthesis, and absolute configuration of streptophenazine A.
• Authors of publication: Yang, Zhicai; Jin, Xiaomin; Guaciaro, Michael; Molino, Bruce F.; Mocek, Ursula; Reategui, Ricardo; Rhea, Joshua; Morley, Tim
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5436 - 5439
• a: 8.786 ± 0.0002 Å
• b: 10.5897 ± 0.0002 Å
• c: 29.0329 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2701.25 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No