Information card for entry 2209264

Structure parameters

• Chemical name: (S)-4-[2-(3-Cyanobenzamido)-3-hydroxypropyl]phenyl 3-cyanobenzoate
• Formula: C25 H19 N3 O4
• Calculated formula: C25 H19 N3 O4
• SMILES: O=C(Oc1ccc(cc1)C[C@H](NC(=O)c1cccc(c1)C#N)CO)c1cccc(C#N)c1
• Title of publication: (<i>S</i>)-4-[2-(3-Cyanobenzamido)-3-hydroxypropyl]phenyl 3-cyanobenzoate
• Authors of publication: Umbreen, Sumaira; Foro, Sabine; Schmidt, Boris
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2551 - o2552
• a: 32.665 ± 0.009 Å
• b: 4.778 ± 0.001 Å
• c: 15.015 ± 0.004 Å
• α: 90°
• β: 113.19 ± 0.02°
• γ: 90°
• Cell volume: 2154.1 ± 1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1104
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes