Information card for entry 1513773

Structure parameters

• Formula: C22 H31 Cl N2 O3 S
• Calculated formula: C22 H31 Cl N2 O3 S
• SMILES: Clc1ccc(S(=O)(=O)N[C@H]2[C@H]([C@H]3CCCC(=O)N4[C@]3(CC2)CCC4)CCC)cc1.Clc1ccc(S(=O)(=O)N[C@@H]2[C@@H]([C@@H]3CCCC(=O)N4[C@@]3(CC2)CCC4)CCC)cc1
• 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: 13.442 ± 0.0003 Å
• b: 8.1038 ± 0.0002 Å
• c: 20.1572 ± 0.0005 Å
• α: 90°
• β: 104.261 ± 0.001°
• γ: 90°
• Cell volume: 2128.08 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No