Information card for entry 1513783

Structure parameters

• Formula: C20 H27 N3 O5 S
• Calculated formula: C20 H27 N3 O5 S
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H]([C@@H]2CCCC(=O)N3[C@@]2(CC1)CCC3)C)c1c(N(=O)=O)cccc1.S(=O)(=O)(N[C@H]1[C@H]([C@H]2CCCC(=O)N3[C@]2(CC1)CCC3)C)c1c(N(=O)=O)cccc1
• Title of publication: Probing chemical space with alkaloid-inspired libraries.
• Authors of publication: McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey
• Journal of publication: Nature chemistry
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 133 - 140
• a: 9.3311 ± 0.0004 Å
• b: 10.7524 ± 0.0005 Å
• c: 10.8992 ± 0.0006 Å
• α: 116.238 ± 0.002°
• β: 94.799 ± 0.002°
• γ: 96.792 ± 0.002°
• Cell volume: 962.57 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No