Information card for entry 1519178

Structure parameters

• Formula: C8 H8 Cl N O
• Calculated formula: C8 H8 Cl N O
• SMILES: Cl[C@@H]1[C@H]2[C@@H]([C@]1(O)C#N)CC=C2.Cl[C@H]1[C@@H]2[C@H]([C@@]1(O)C#N)CC=C2
• Title of publication: 7-Chloro-6-cyano-6-hydroxybicyclo(3.2.0)hept-2-ene
• Authors of publication: Hibbs, D. E.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Roberts, S. M.; Gregory, R. J. H.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1997
• Pages of publication: 104
• a: 22.689 Å
• b: 10.283 Å
• c: 6.571 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.0918
• Goodness-of-fit parameter for all reflections: 0.64
• Goodness-of-fit parameter for significantly intense reflections: 0.917
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No