Information card for entry 1513775

Structure parameters

• Formula: C16 H25 N O2
• Calculated formula: C16 H25 N O2
• SMILES: O=C1N2[C@]3([C@@H](CCC1)[C@H](C(=O)CC3)CCC)CCC2.O=C1N2[C@@]3([C@H](CCC1)[C@@H](C(=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: 9.7778 ± 0.0006 Å
• b: 8.0904 ± 0.0005 Å
• c: 18.01 ± 0.0011 Å
• α: 90°
• β: 94.851 ± 0.002°
• γ: 90°
• Cell volume: 1419.6 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1082
• Residual factor for significantly intense reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.2422
• Weighted residual factors for all reflections included in the refinement: 0.2422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No