Information card for entry 1513777

Structure parameters

• Formula: C19 H26 N2 O3
• Calculated formula: C19 H26 N2 O3
• SMILES: O([C@@H]1C[C@@H]2CN3[C@@H]([C@H]1C2)CCCC3)C(=O)Nc1c(OC)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: 7.238 ± 0.004 Å
• b: 11.592 ± 0.006 Å
• c: 20.28 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No