Information card for entry 7152873

Structure parameters

• Formula: C17 H24 N4 O2
• Calculated formula: C17 H24 N4 O2
• SMILES: O=C1N(CN2CN([C@H]1C)CN(C(=O)[C@@H]2Cc1ccccc1)C)C
• Title of publication: Readily accessible chiral at nitrogen cage structures.
• Authors of publication: Rowley, Julian H.; Yau, Sze Chak; Kariuki, Benson M.; Kennedy, Alan R.; Tomkinson, Nicholas C. O.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2198 - 2205
• a: 8.53 ± 0.0003 Å
• b: 12.4076 ± 0.0004 Å
• c: 15.1863 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1607.27 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No