Information card for entry 2313048

Structure parameters

• Chemical name: (3a<i>RS</i>,4<i>RS</i>,9a<i>RS</i>)-2-Benzyl-3-oxo-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-4-carboxylic acid
• Formula: C20 H19 N O3
• Calculated formula: C20 H19 N O3
• Title of publication: Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, inter-action energy calculations and energy frameworks of (3a<i>RS</i>,4<i>RS</i>,9a<i>RS</i>)-2-benzyl-3-oxo-2,3,3a,4,9,9a-hexa-hydro-1<i>H</i>-benzo[<i>f</i>]iso-indole-4-carb-oxy-lic acid.
• Authors of publication: Alekseeva, Kseniia A.; Hökelek, Tuncer; Khrustalev, Victor N.; Kolomeytsev, Maxim Y.; Pronina, Anastasia A.; Belay, Alebel N.; Hasanov, Khudayar I.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 6
• Pages of publication: 722 - 727
• a: 6.7225 ± 0.0015 Å
• b: 11.102 ± 0.003 Å
• c: 11.108 ± 0.003 Å
• α: 84.894 ± 0.004°
• β: 76.89 ± 0.004°
• γ: 83.58 ± 0.003°
• Cell volume: 800.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No