Information card for entry 2229621

Structure parameters

• Chemical name: 4,12,18,26-pentahydroxy-13,17- dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa- 1,3(14),6(11),7,9,15,19,21,23-nonaene-5,25-dione monohydrate
• Formula: C24 H16 O10
• Calculated formula: C24 H16 O10
• SMILES: Oc1c2O[C@]3([C@](c2cc2c1O[C@@]1([C@@]2(O)C(=O)c2c1cccc2)O)(O)C(=O)c1c3cccc1)O.O
• Title of publication: (±)-4,12,15,18,26-Pentahydroxy-13,17-dioxaheptacyclo[14.10.0.0^3,14^.0^4,12^.0^6,11^.0^18,26^.0^19,24^]hexacosa-1,3(14),6(11),7,9,15,19,21,23-nonaene-5,25-dione monohydrate
• Authors of publication: Mahmood, Khalid; Yaqub, Muhammad; Tahir, M. Nawaz; Shafiq, Zahid; Qureshi, Ashfaq Mahmood
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o910 - o911
• a: 8.2448 ± 0.0004 Å
• b: 11.1558 ± 0.0007 Å
• c: 12.2569 ± 0.0007 Å
• α: 64.571 ± 0.002°
• β: 78.126 ± 0.001°
• γ: 80.738 ± 0.002°
• Cell volume: 992.98 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.106
• 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: Yes
• Has Fobs: Yes