Information card for entry 4116849

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• SMILES: O=C(O)[C@@H](C)[C@H]1C[C@@H]1[C@H]1CC1(c1ccccc1)c1ccccc1.O=C(O)[C@H](C)[C@@H]1C[C@H]1[C@@H]1CC1(c1ccccc1)c1ccccc1
• Title of publication: Kinetics of Cyclopropylcarbinyl Radical Ring Openings Measured Directly by Laser Flash Photolysis
• Authors of publication: John H. Horner; Noriko Tanaka; Martin Newcomb
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 10379 - 10390
• a: 10.2756 ± 0.0014 Å
• b: 23.384 ± 0.004 Å
• c: 7.6671 ± 0.0008 Å
• α: 90°
• β: 111.831 ± 0.009°
• γ: 90°
• Cell volume: 1710.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.0957
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No