Information card for entry 2223627

Structure parameters

• Chemical name: ethyl (3a-<i>cis</i>)-3a,8b-dihydroxy-2-methyl- 4-oxo-3a,8b-dihydro-4<i>H</i>-indeno[1,2-<i>b</i>]furan-3-carboxylate monohydrate
• Formula: C15 H16 O7
• Calculated formula: C15 H16 O7
• SMILES: CCOC(=O)C1=C(C)O[C@]2([C@]1(O)C(=O)c1c2cccc1)O.O.CCOC(=O)C1=C(C)O[C@@]2([C@@]1(O)C(=O)c1c2cccc1)O.O
• Title of publication: Redetermination of ethyl (3a-<i>cis</i>)-3a,8b-dihydroxy-2-methyl-4-oxo-3a,8b-dihydro-4<i>H</i>-indeno[1,2-<i>b</i>]furan-3-carboxylate monohydrate
• Authors of publication: Pereira Silva, P. S.; Ghalib, Raza Murad; Mehdi, Sayed Hasan; Hashim, Rokiah; Sulaiman, Othman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2616
• a: 7.974 ± 0.0004 Å
• b: 16.7524 ± 0.0008 Å
• c: 11.0041 ± 0.0005 Å
• α: 90°
• β: 98.833 ± 0.002°
• γ: 90°
• Cell volume: 1452.53 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.069
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes