Information card for entry 2215965

Structure parameters

• Chemical name: 1,2,13,14,14a,15,16,17,18,18a-Decahydro-1,14-methano-4H,6H,8H- 1,3,5-oxadiazino[3',4':3,3a]benzimidazo[1,7a-b][2,4]benzodiazepine- 6,19-dione
• Formula: C18 H20 N4 O3
• Calculated formula: C18 H20 N4 O3
• SMILES: N12C34N(C(=O)N5C3(N(C1=O)COC5)CCCC4)Cc1c(C2)cccc1
• Title of publication: 1,2,13,14,14a,15,16,17,18,18a-Decahydro-1,14-methano-4<i>H</i>,6<i>H</i>,8<i>H</i>-1,3,5-oxadiazino[3',4':3,3a]benzimidazo[1,7a-<i>b</i>][2,4]benzodiazepine-6,19-dione
• Authors of publication: Nengfang She; Hailing Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4440 - o4440
• a: 11.8315 ± 0.0012 Å
• b: 11.3603 ± 0.0011 Å
• c: 11.9716 ± 0.0012 Å
• α: 90°
• β: 90.261 ± 0.002°
• γ: 90°
• Cell volume: 1609.1 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes