Information card for entry 2005174

Structure parameters

• Chemical name: 6,9-Di(hydroxymethyl)-3',4,11-trimethoxy-5'-[2''-hydroxy-5''- hydroxymethyl-3''-methoxyphenyl]dibenzo[d,f][1,3]dioxepin-2-spiro- 4'-cyclohexa-2',5'-dienone
• Formula: C31 H30 O11
• Calculated formula: C31 H30 O11
• Title of publication: 5'-(2-Hydroxy-5-hydroxymethyl-3-methoxyphenyl)-6,9-bis(hydroxymethyl)-3',4,11-trimethoxydibenzo[<i>d</i>,<i>f</i>][1,3]dioxepine-2-spiro-4'-cyclohexa-2',5'-dienone
• Authors of publication: Pajunen, A.; Karhunen, P.; Brunow, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 7
• Pages of publication: 1815 - 1817
• a: 22.934 ± 0.005 Å
• b: 21.728 ± 0.004 Å
• c: 11.217 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5589.5 ± 1.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections: 0.1379
• Weighted residual factors for significantly intense reflections: 0.1259
• Goodness-of-fit parameter for all reflections: 0.861
• Goodness-of-fit parameter for significantly intense reflections: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No