Information card for entry 7226724

Structure parameters

• Formula: C10 H11 N3
• Calculated formula: C10 H11 N3
• SMILES: C(#N)CCC(CCC#N)(C=C)C#N
• Title of publication: Mild synthesis of mercaptonitriles from vinyl nitriles and their cyclization reactions
• Authors of publication: Opris, Dorina; Caspari, Philip; Nueesch, Frank; Neels, Antonia
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.3808 ± 0.001 Å
• b: 9.7356 ± 0.0005 Å
• c: 16.4358 ± 0.0009 Å
• α: 90°
• β: 131.088 ± 0.003°
• γ: 90°
• Cell volume: 2096.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No