Information card for entry 7220686

Structure parameters

• Formula: C12 H12 N4 O2
• Calculated formula: C12 H12 N4 O2
• SMILES: O1[C@H](C([C@]2([C@@H]([C@@]1(OC2=N)C)C)C#N)(C#N)C#N)C.O1[C@@H](C([C@@]2([C@H]([C@]1(OC2=N)C)C)C#N)(C#N)C#N)C
• Title of publication: Glycine catalyzed diastereoselective domino-synthesis of 6-imino-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitriles in water
• Authors of publication: Ershov, O. V.; Ievlev, M. Yu.; Tafeenko, V. A.; Nasakin, O. E.
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 4234
• a: 7.534 ± 0.003 Å
• b: 10.682 ± 0.004 Å
• c: 16.411 ± 0.005 Å
• α: 90°
• β: 102.32 ± 0.03°
• γ: 90°
• Cell volume: 1290.3 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No