Information card for entry 4034996

Structure parameters

• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: O(C)C(=O)C1=C([C@]([C@H](C1)C=C)(C)C#N)N.O(C)C(=O)C1=C([C@@]([C@@H](C1)C=C)(C)C#N)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: 7.676 ± 0.005 Å
• b: 7.865 ± 0.005 Å
• c: 9.394 ± 0.005 Å
• α: 104.851 ± 0.005°
• β: 96.825 ± 0.005°
• γ: 94.814 ± 0.005°
• Cell volume: 540.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No