Information card for entry 2231268

Structure parameters

• Chemical name: <i>exo</i>-8-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-8- azatricyclo[4.3.0.1^2,5^]decane-7,9-dione
• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• SMILES: n1c([nH]c2c1cccc2)CN1C(=O)[C@@H]2[C@@H]3O[C@@H](CC3)[C@@H]2C1=O
• Title of publication: <i>exo</i>-4-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
• Authors of publication: Li, Shi-Kun; Zhang, Fan; Lv, Tian-Xi; Lin, Qiu-Yue
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1974
• a: 17.4294 ± 0.0002 Å
• b: 48.2746 ± 0.0006 Å
• c: 6.7947 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5717.04 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes