Information card for entry 1513774

Structure parameters

• Formula: C16 H27 N O2
• Calculated formula: C16 H27 N O2
• SMILES: O=C1N2[C@]3([C@@H](CCC1)[C@H]([C@@H](O)CC3)CCC)CCC2.O=C1N2[C@@]3([C@H](CCC1)[C@@H]([C@H](O)CC3)CCC)CCC2
• 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: 20.4107 ± 0.0007 Å
• b: 8.6349 ± 0.0003 Å
• c: 16.7557 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953.1 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0617
• 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