Information card for entry 7242032

Structure parameters

• Chemical name: (2aR,7S,7aS,7bR)-7-bromo-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro- 6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro- 7b-hydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione
• Formula: C20 H24 Br N O5
• Calculated formula: C20 H24 Br N O5
• Title of publication: Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding
• Authors of publication: Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1578 - 1587
• a: 8.1266 ± 0.0018 Å
• b: 6.78 ± 0.0006 Å
• c: 17.9128 ± 0.0015 Å
• α: 90°
• β: 97.228 ± 0.009°
• γ: 90°
• Cell volume: 979.1 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.095
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for significantly intense reflections: 1.016
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No