Information card for entry 2009374

Structure parameters

• Chemical name: 1β-tert-butoxy-4β-chloro-7aβ-methyl-9-thiomethoxy-1,2,3,4,5,6,7,7a- octahydro-3a,5-ethano-3aH-inden-8-one
• Formula: C17 H27 Cl O2 S
• Calculated formula: C17 H27 Cl O2 S
• SMILES: CS[C@H]1C(=O)[C@H]2[C@@H]([C@]31CC[C@@H]([C@@]3(C)CC2)OC(C)(C)C)Cl
• Title of publication: An octahydro-3a,6-methanoazulen-5-one resulting from an intramolecular Friedel‒Crafts acylation
• Authors of publication: Brock, Carolyn Pratt; Richardson, S. K.; Sabol, M. R.; Watt, David S.; Syed, Ashfaquzzaman
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 106 - 108
• a: 12.281 ± 0.001 Å
• b: 17.844 ± 0.001 Å
• c: 8.076 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1769.8 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.057
• Goodness-of-fit parameter for significantly intense reflections: 3.33
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No