Information card for entry 7202788

Structure parameters

• Formula: C10 H12 N2 O3
• Calculated formula: C10 H12 N2 O3
• SMILES: O=C(N[C@H](C(=O)OCC#C)C)[C@H]([N]#[C])C
• Title of publication: Synthesis, characterisation and chiroptical properties of ?click?able polyisocyanopeptides
• Authors of publication: Erik Schwartz; Heather J. Kitto; René de Gelder; Roeland J. M. Nolte; Alan E. Rowan; Jeroen J. L. M. Cornelissen
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2007
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 1876
• a: 4.7566 ± 0.0012 Å
• b: 6.225 ± 0.002 Å
• c: 10.116 ± 0.017 Å
• α: 72.97 ± 0.06°
• β: 85.49 ± 0.08°
• γ: 80.83 ± 0.03°
• Cell volume: 282.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.1591
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No