Information card for entry 2226886

Structure parameters

• Chemical name: 6,7,8,9-Tetrahydro-4b,9b-dihydroxyindano[1,2-<i>b</i>]indoline-9,10-dione monohydrate
• Formula: C15 H15 N O5
• Calculated formula: C15 H15 N O5
• SMILES: O=C1c2c(cccc2)[C@]2(O)NC3=C([C@]12O)C(=O)CCC3.O.O=C1c2c(cccc2)[C@@]2(O)NC3=C([C@@]12O)C(=O)CCC3.O
• Title of publication: 6,7,8,9-Tetrahydro-4b,9b-dihydroxyindano[1,2-<i>b</i>]indoline-9,10-dione monohydrate
• Authors of publication: Yaqub, Muhammad; Mahmood, Khalid; Tahir, M. Nawaz; Shafiq, Zahid; Rauf, Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1886
• a: 10.703 ± 0.002 Å
• b: 13.275 ± 0.004 Å
• c: 19.683 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes