Information card for entry 1555594

Structure parameters

• Common name: 3m
• Chemical name: (S)-2-phenyl-2-(trityloxy)acetonitrile
• Formula: C27 H21 N O
• Calculated formula: C27 H21 N O
• SMILES: O([C@H](C#N)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Brønsted Acid-Catalyzed Cyanotritylation of Aldehydes by Trityl Isocyanide.
• Authors of publication: Cioc, Răzvan C; Schuckman, Peter; Preschel, Hans D.; Vlaar, Tjøstil; Ruijter, Eelco; Orru, Romano V. A.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3562 - 3565
• a: 10.7656 ± 0.0001 Å
• b: 8.6732 ± 0.0001 Å
• c: 11.0548 ± 0.0001 Å
• α: 90°
• β: 95.097 ± 0.001°
• γ: 90°
• Cell volume: 1028.13 ± 0.018 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No