Information card for entry 2234982

Structure parameters

• Chemical name: 4-[(1<i>RS</i>,5<i>RS</i>,7<i>SR</i>)-5-Methyl-2,4-dioxo-3,6- diazabicyclo[3.2.1]octan-7-yl]benzonitrile
• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: O=C1NC(=O)[C@H]2[C@H](N[C@@]1(C2)C)c1ccc(C#N)cc1.O=C1NC(=O)[C@@H]2[C@@H](N[C@]1(C2)C)c1ccc(C#N)cc1
• Title of publication: 4-[(1<i>RS</i>,5<i>RS</i>,7<i>SR</i>)-5-Methyl-2,4-dioxo-3,6-diazabicyclo[3.2.1]octan-7-yl]benzonitrile
• Authors of publication: Kudryavtsev, Konstantin V.; Churakov, Andrei V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1718
• a: 14.8572 ± 0.0013 Å
• b: 6.2269 ± 0.0006 Å
• c: 13.1215 ± 0.0012 Å
• α: 90°
• β: 95.568 ± 0.001°
• γ: 90°
• Cell volume: 1208.2 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes