Information card for entry 2005742

Structure parameters

• Chemical name: methyl 8-chlorobicyclo[7.1.0]deca-1,8-dien-4-yn-2-carboxylate
• Formula: C12 H11 Cl O2
• Calculated formula: C12 H11 Cl O2
• SMILES: C12=C(CC#CCCC(=C2C1)Cl)C(=O)OC
• Title of publication: A Strained Cyclononadienyne
• Authors of publication: Clegg, W.; Al Dulayymi, A. R.; Baird, M. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3219 - 3222
• a: 14.8887 ± 0.001 Å
• b: 20.4239 ± 0.0013 Å
• c: 7.1847 ± 0.0005 Å
• α: 90°
• β: 100.743 ± 0.002°
• γ: 90°
• Cell volume: 2146.5 ± 0.2 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.0999
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No