Information card for entry 2214613

Structure parameters

• Chemical name: 4,7,10-Trioxa-1,13-diazatricyclo[11.6.3.0^14,19^]icosa-14,16,18-triene- 20,22-dione
• Formula: C17 H22 N2 O5
• Calculated formula: C17 H22 N2 O5
• SMILES: N12c3ccccc3N(C(=O)CC1=O)CCOCCOCCOCC2
• Title of publication: 2,4-Dioxo-1,5-benzodiazepino-15-crown-3
• Authors of publication: Cherif Alaoui, L.; Kandri Rodi, Y.; Haoudi , A.; Obbade, S.; Essassi, E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3494 - o3494
• a: 11.786 ± 0.003 Å
• b: 8.092 ± 0.002 Å
• c: 18.062 ± 0.005 Å
• α: 90°
• β: 103.692 ± 0.017°
• γ: 90°
• Cell volume: 1673.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes