Information card for entry 2006888

Structure parameters

• Chemical name: 7-Methoxy-4,4,6-trichloro-2,4,5,6-tetrahydro-3H-3a,5-meth-anoazulene
• Formula: C12 H13 Cl3 O
• Calculated formula: C12 H13 Cl3 O
• SMILES: C1=C2[C@@]3(CC1)C(Cl)(Cl)[C@@H]([C@@H](Cl)C(=C2)OC)C3.C1=C2[C@]3(CC1)C(Cl)(Cl)[C@H]([C@H](Cl)C(=C2)OC)C3
• Title of publication: Novel Products from the Rearrangement of Some [<i>n</i>.3.1]Propellanes
• Authors of publication: Mackay, Maureen F.; Banwell, Martin G.; Pallich, Susanne; Phyland, James R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2000 - 2002
• a: 6.805 ± 0.001 Å
• b: 13.225 ± 0.001 Å
• c: 13.902 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1251.1 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.121
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No