Information card for entry 4034995

Structure parameters

• Formula: C17 H18 N2 O2
• Calculated formula: C17 H18 N2 O2
• SMILES: O(C)C(=O)C1=C(N)[C@]([C@H](c2ccccc2)C1)(CC=C)C#N.O(C)C(=O)C1=C(N)[C@@]([C@@H](c2ccccc2)C1)(CC=C)C#N
• Title of publication: Stereospecific Syntheses of Enaminonitriles and β-Enaminoesters via Domino Ring-Opening Cyclization (DROC) of Activated Cyclopropanes with Pronucleophilic Malononitriles.
• Authors of publication: Saha, Amrita; Bhattacharyya, Aditya; Talukdar, Ranadeep; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2131 - 2144
• a: 8.777 ± 0.005 Å
• b: 9.9 ± 0.005 Å
• c: 17.369 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.258 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1509.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0996
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No