Information card for entry 2018016

Structure parameters

• Common name: (+)-Geodin
• Chemical name: (2<i>R</i>)-methyl 5,7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxospiro[benzofuran-2,1'- cyclohexa-2',5'-diene]-2'-carboxylate
• Formula: C17 H12 Cl2 O7
• Calculated formula: C17 H12 Cl2 O7
• SMILES: COC(=O)C1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)c(c(c1Cl)C)Cl)OC
• Title of publication: (+)-Geodin from <i>Aspergillus terreus</i>
• Authors of publication: Rønnest, Mads H.; Nielsen, Morten T.; Leber, Blanka; Mortensen, Uffe H.; Krämer, Alwin; Clausen, Mads H.; Larsen, Thomas O.; Harris, Pernille
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o125 - o128
• a: 8.9276 ± 0.0003 Å
• b: 11.3625 ± 0.0004 Å
• c: 16.5006 ± 0.0006 Å
• α: 90°
• β: 94.456 ± 0.001°
• γ: 90°
• Cell volume: 1668.76 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes