Information card for entry 2222552

Structure parameters

• Chemical name: Methyl 3-[(1-adamantylcarbonyloxy)aminocarbonyl]propanoate
• Formula: C16 H23 N O5
• Calculated formula: C16 H23 N O5
• SMILES: COC(=O)CCC(=O)NOC(=O)C12CC3CC(C1)CC(C2)C3
• Title of publication: Methyl 3-[(1-adamantylcarbonyloxy)aminocarbonyl]propanoate
• Authors of publication: Liu, Joe; Clegg, Jack K.; Codd, Rachel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1742 - o1743
• a: 15.7837 ± 0.0005 Å
• b: 21.0715 ± 0.0007 Å
• c: 9.5341 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3170.91 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes