Information card for entry 7152880

Structure parameters

• Formula: C9 H18 N4 O3
• Calculated formula: C9 H18 N4 O3
• SMILES: C1(=O)CN2CN(CN1C)CC(=O)N(C2)C.O
• 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: 6.6979 ± 0.0002 Å
• b: 12.3452 ± 0.0005 Å
• c: 13.8609 ± 0.0004 Å
• α: 90°
• β: 103.061 ± 0.002°
• γ: 90°
• Cell volume: 1116.47 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No