Information card for entry 2204745

Structure parameters

• Chemical name: 3'-Isopropyl-8',8'-dimethyl-2-benzofuran-1-spiro-7'-bicyclo[4.2.0]octa- 1'(6'),2',4'-trien-3-one
• Formula: C20 H20 O2
• Calculated formula: C20 H20 O2
• SMILES: O1C(=O)c2ccccc2C21c1ccc(cc1C2(C)C)C(C)C
• Title of publication: 3'-Isopropyl-8',8'-dimethyl-2-benzofuran-1-spiro-7'-bicyclo[4.2.0]octa-1'(6'),2',4'-trien-3-one
• Authors of publication: Singh, Pradeep N. D.; Pika, Jana; Krause Bauer, Jeanette A.; Gudmundsdóttir, Anna D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2390 - o2392
• a: 11.8742 ± 0.0004 Å
• b: 10.0738 ± 0.0003 Å
• c: 13.355 ± 0.0004 Å
• α: 90°
• β: 96.375 ± 0.001°
• γ: 90°
• Cell volume: 1587.62 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes