Information card for entry 2241755

Structure parameters

• Chemical name: (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-Bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
• Formula: C24 H32 Br N3 O2
• Calculated formula: C24 H32 Br N3 O2
• SMILES: Brc1cc2c(C[C@H]3ON4[C@]5(N(C(=O)[C@@H]4C3)C)[C@@H](CC[C@H](C5)C)C(C)C)c[nH]c2cc1
• Title of publication: Crystal structure of (1<i>S</i>,2<i>S</i>,2'<i>R</i>,3a'<i>S</i>,5<i>R</i>)-2'-[(5-bromo-1<i>H</i>-indol-3-yl)methyl]-2-isopropyl-5,5'-dimethyldihydro-2'<i>H</i>-spiro[cyclohexane-1,6'-imidazo[1,5-<i>b</i>]isoxazol]-4'(5'<i>H</i>)-one
• Authors of publication: Ghannay, Siwar; Brahmi, Jihed; Nasri, Soumaya; Aouadi, Kaïss; Jeanneau, Erwann; Msaddek, Moncef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1081 - 1084
• a: 10.264 ± 0.0005 Å
• b: 9.648 ± 0.0005 Å
• c: 12.048 ± 0.0005 Å
• α: 90°
• β: 96.204 ± 0.005°
• γ: 90°
• Cell volume: 1186.09 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0892
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes