Information card for entry 2243751

Structure parameters

• Chemical name: 2-Benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
• Formula: C15 H15 Br2 N O2
• Calculated formula: C15 H15 Br2 N O2
• SMILES: [C@@H]1([C@@H]([C@@H]2C[C@@H]3[C@@]1(CN(C3=O)Cc1ccccc1)O2)Br)Br.[C@H]1([C@H]([C@H]2C[C@H]3[C@]1(CN(C3=O)Cc1ccccc1)O2)Br)Br
• Title of publication: Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
• Authors of publication: Mertsalov, Dmitriy F.; Zaytsev, Vladimir P.; Pokazeev, Kuzma M.; Grigoriev, Mikhail S.; Bachinsky, Alexander V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Mlowe, Sixberth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 255 - 259
• a: 17.4839 ± 0.0005 Å
• b: 8.2993 ± 0.0003 Å
• c: 21.512 ± 0.0007 Å
• α: 90°
• β: 106.115 ± 0.002°
• γ: 90°
• Cell volume: 2998.83 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes