Information card for entry 1515735

Structure parameters

• Formula: C21 H20 N2 O
• Calculated formula: C21 H20 N2 O
• SMILES: O=C([C@@](C#N)(c1ccccc1)CC)[C@](CC)(c1ccccc1)C#N.O=C([C@](C#N)(c1ccccc1)CC)[C@@](CC)(c1ccccc1)C#N
• Title of publication: The synthesis and stereospecific solid-state photodecarbonylation of hexasubstituted meso- and d,l-ketones.
• Authors of publication: Shiraki, Saori; Natarajan, Arunkumar; Garcia-Garibay, Miguel A
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1480 - 1487
• a: 7.3178 ± 0.0014 Å
• b: 14.158 ± 0.003 Å
• c: 17.191 ± 0.003 Å
• α: 90°
• β: 96.227 ± 0.002°
• γ: 90°
• Cell volume: 1770.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No