Information card for entry 2006419

Structure parameters

• Chemical name: 11-(2-chloro-2-propenyl)-5,11-dihydroxy-2-methylanthra[1,2-b]furan-6(11H)-one
• Formula: C20 H15 Cl O4
• Calculated formula: C20 H15 Cl O4
• SMILES: ClC(=C)CC1(O)c2c3oc(cc3cc(O)c2C(=O)c2c1cccc2)C
• Title of publication: 11-(2-Chloro-2-propenyl)-5,11-dihydroxy-2-methylanthra[1,2-<i>b</i>]furan-6(11<i>H</i>)-one
• Authors of publication: Cambie, Richard C.; Milbank, Jared B. J.; Rickard, Clifton E. F.; Rutledge, P. Stewart
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1102 - 1103
• a: 11.12 ± 0.002 Å
• b: 18.28 ± 0.002 Å
• c: 7.917 ± 0.002 Å
• α: 90°
• β: 98.23 ± 0.02°
• γ: 90°
• Cell volume: 1592.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1177
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections: 0.237
• Weighted residual factors for significantly intense reflections: 0.182
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No