Information card for entry 2019235

Structure parameters

• Common name: kga1-101-cp. batch 1
• Chemical name: 1-(1-Hydroxycyclopent-3-en-1-yl)cyclopent-3-ene-1-carbonitrile
• Formula: C11 H13 N O
• Calculated formula: C11 H13 N O
• SMILES: N#C[C@@]1(CC=CC1)[C@]1(O)CC=CC1.N#C[C@]1(CC=CC1)[C@@]1(O)CC=CC1
• Title of publication: Structural assignment of a bis-cyclopentenyl-β-cyanohydrin formed <i>via</i> alkene metathesis from either a triene or a tetraene precursor
• Authors of publication: Andrews, Keith G.; Frampton, Christopher S.; Spivey, Alan C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: 1207 - 1211
• a: 6.2966 ± 0.0006 Å
• b: 25.416 ± 0.004 Å
• c: 11.7111 ± 0.0013 Å
• α: 90°
• β: 90.162 ± 0.008°
• γ: 90°
• Cell volume: 1874.2 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.056
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No