Information card for entry 2214463

Structure parameters

• Chemical name: trans-6,7,8,9,10,11-Hexahydrocycloocta[b]quinoxaline-8,9-diyl diacetate
• Formula: C18 H20 N2 O4
• Calculated formula: C18 H20 N2 O4
• SMILES: CC(=O)O[C@@H]1CCc2nc3ccccc3nc2CC[C@H]1OC(=O)C.CC(=O)O[C@H]1CCc2nc3ccccc3nc2CC[C@@H]1OC(=O)C
• Title of publication: Hexahydrocycloocta[<i>b</i>]quinoxaline formation from 1,2-diacetoxycycloocta-5,6-dione
• Authors of publication: Madeleine Helliwell; Mostafa H. Alamdari; Mehdi M. Baradarani; John A. Joule
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3182 - o3182
• a: 9.4108 ± 0.0008 Å
• b: 12.647 ± 0.0011 Å
• c: 14.5249 ± 0.0013 Å
• α: 90°
• β: 108.177 ± 0.002°
• γ: 90°
• Cell volume: 1642.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0779
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes