Information card for entry 2243747

Structure parameters

• Common name: 4,5-Dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
• Chemical name: 8,9-Dibromo-7-methyl-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,5^]decan-4-one
• Formula: C15 H15 Br2 N O2
• Calculated formula: C15 H15 Br2 N O2
• Title of publication: Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-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.; Nadirova, Maryana A.; Chervyakova, Lala V.; Grigoriev, Mikhail S.; Shelukho, Evgeniya R.; 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: 237 - 241
• a: 6.8064 ± 0.0002 Å
• b: 9.5045 ± 0.0002 Å
• c: 11.9482 ± 0.0003 Å
• α: 79.551 ± 0.001°
• β: 87.82 ± 0.001°
• γ: 77.083 ± 0.001°
• Cell volume: 740.89 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes