Information card for entry 2019148

Structure parameters

• Chemical name: 3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate
• Formula: C22 H24 N2 O7
• Calculated formula: C22 H23.866 N2 O7
• Title of publication: 3,3'-[(1<i>RS</i>,3<i>SR</i>)-2-Oxocyclohexane-1,3-diyl]bis[(3<i>RS</i>,3'<i>SR</i>)-3-hydroxyindolin-2-one] dihydrate: organic layers of <i>R</i>~2~^2^(8), <i>R</i>~2~^2^(16) and <i>R</i>~6~^6^(40) rings linked by tetrameric water aggregates
• Authors of publication: Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1081 - 1084
• a: 8.3637 ± 0.0009 Å
• b: 21.493 ± 0.003 Å
• c: 13.0968 ± 0.0014 Å
• α: 90°
• β: 119.941 ± 0.013°
• γ: 90°
• Cell volume: 2040.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes