Information card for entry 1506229

Structure parameters

• Formula: C13 H15 Cl3 O
• Calculated formula: C13 H15 Cl3 O
• SMILES: ClC(Cl)(Cl)C1(O)CCC(c2ccccc2)CC1
• Title of publication: Ring expansion/homologation‒aldehyde condensation cascade using tert-trihalomethylcarbinols.
• Authors of publication: Falck, J. R.; He, Anyu; Reddy, L. Manmohan; Kundu, Abhijit; Barma, Deb K.; Bandyopadhyay, A.; Kamila, Sukanta; Akella, Radha; Bejot, Romain; Mioskowski, Charles
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4645 - 4647
• a: 5.982 ± 0.001 Å
• b: 11.036 ± 0.003 Å
• c: 20.476 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.8 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No