Information card for entry 4032431

Structure parameters

• Formula: C35 H26 N2 O2
• Calculated formula: C35 H26 N2 O2
• SMILES: O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c([C@@]1(O)[C@@H](C#N)c1ccccc1)cccc2.O=C1N(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2c([C@]1(O)[C@H](C#N)c1ccccc1)cccc2
• Title of publication: DBU-mediated Diastereoselective Aldol-type Cyanomethylation of Isatins.
• Authors of publication: Rao, V. U. Bhaskara; Kumar, Krishna; Das, Tamal; Vanka, Kumar; Singh, Ravi P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• a: 10.4204 ± 0.0004 Å
• b: 16.8718 ± 0.0007 Å
• c: 30.1306 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5297.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No