Information card for entry 7152875

Structure parameters

• Formula: C23 H28 N4 O2
• Calculated formula: C23 H28 N4 O2
• SMILES: [C@@H]1(C(=O)N(CN2[C@H](C(=O)N(CN1C2)C)Cc1ccccc1)C)Cc1ccccc1
• 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: 8.6628 ± 0.0004 Å
• b: 8.6628 ± 0.0004 Å
• c: 55.161 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4139.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No