Information card for entry 1505600

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: C1(=CC(=O)CCc2ccccc12)OC(C)(C)C
• Title of publication: Base-promoted reactions of dichlorocarbene adducts of cyclic enamines: a new route to annulated pyrroles.
• Authors of publication: Bissember, Alex C.; Phillis, Andrew T.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5421 - 5424
• a: 12.499 ± 0.0002 Å
• b: 7.7906 ± 0.0001 Å
• c: 13.1409 ± 0.0002 Å
• α: 90°
• β: 95.0722 ± 0.0011°
• γ: 90°
• Cell volume: 1274.58 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No