Information card for entry 7152874

Structure parameters

• Formula: C23 H28 N4 O2
• Calculated formula: C23 H28 N4 O2
• SMILES: O=C1N(CN2CN([C@@H]1Cc1ccccc1)CN(C(=O)[C@@H]2Cc1ccccc1)C)C.O=C1N(CN2CN([C@H]1Cc1ccccc1)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: 15.0424 ± 0.0007 Å
• b: 11.666 ± 0.0004 Å
• c: 12.3412 ± 0.0005 Å
• α: 90°
• β: 111.569 ± 0.005°
• γ: 90°
• Cell volume: 2014.04 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No