Information card for entry 2207179

Structure parameters

• Common name: Harunmadagacarin B
• Chemical name: 10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9- trimethyl-1H-pyrano[2,3-b]anthracen-5(12H)-one
• Formula: C35 H42 O4
• Calculated formula: C35 H42 O4
• SMILES: Oc1cc(c(c2cc3C(C4=C(C(=O)c3c(O)c12)C=CC(O4)(C)C)(CC=C(C)C)CC=C(C)C)CC=C(C)C)C
• Title of publication: 10,12,12-Tris(3,3-dimethylallyl)-6,7-dihydroxy-2,2,9-trimethyl-1<i>H</i>-pyrano[2,3-<i>b</i>]anthracen-5(12<i>H</i>)-one
• Authors of publication: Simeon F. Kouam; M. Iqbal Choudhary; Atta-ur-Rahman; Shazia Anjum; Shamsher Ali
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3545 - o3547
• a: 9.479 ± 0.0004 Å
• b: 12.244 ± 0.0005 Å
• c: 13.9979 ± 0.0006 Å
• α: 75.869 ± 0.001°
• β: 83.737 ± 0.001°
• γ: 70.93 ± 0.001°
• Cell volume: 1488.23 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes