Information card for entry 2211396

Structure parameters

• Common name: rac-Hatomarubigin C
• Chemical name: (1<i>R</i>*,3<i>R</i>*)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4- tetrahydrobenz[<i>a</i>]anthracene-7,11-dione
• Formula: C20 H18 O5
• Calculated formula: C20 H18 O5
• SMILES: [C@H]1(O)C[C@@H](C)Cc2ccc3C(=O)c4c(OC)ccc(O)c4C(=O)c3c12.[C@@H]1(O)C[C@H](C)Cc2ccc3C(=O)c4c(OC)ccc(O)c4C(=O)c3c12
• Title of publication: <i>rac</i>-Hatomarubigin C
• Authors of publication: Larsen, David S.; Osman, Hasnah; Caygill, Graham B.; McFarlane, Brett S.; McMorran, David A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5748 - o5750
• a: 14.273 ± 0.003 Å
• b: 17.066 ± 0.003 Å
• c: 12.958 ± 0.003 Å
• α: 90°
• β: 95.25 ± 0.03°
• γ: 90°
• Cell volume: 3143.1 ± 1.1 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes