Information card for entry 2007313

Structure parameters

• Formula: C30 H36 O7
• Calculated formula: C30 H36 O7
• SMILES: CCCc1cc(OC)c2c(c1)c1c(O)c(OC)cc(c1[C@H]([C@H](O2)CO)c1ccc(c(c1)OC)O)CCC.CCCc1cc(OC)c2c(c1)c1c(O)c(OC)cc(c1[C@@H]([C@@H](O2)CO)c1ccc(c(c1)OC)O)CCC
• Title of publication: 7-(4-Hydroxy-3-methoxyphenyl)-6-hydroxymethyl-4,10-dimethoxy-2,8-dipropyl-<i>cis</i>-6,7-dihydrodibenzo[<i>b</i>,<i>d</i>]oxepin-11-ol
• Authors of publication: Pajunen, Aarne; Pirkko Karhunen; Gösta Brunow
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 885 - 887
• a: 9.256 ± 0.004 Å
• b: 11.917 ± 0.004 Å
• c: 23.489 ± 0.008 Å
• α: 90°
• β: 94.74 ± 0.03°
• γ: 90°
• Cell volume: 2582.1 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.194
• Weighted residual factors for significantly intense reflections: 0.181
• Goodness-of-fit parameter for all reflections: 0.927
• Goodness-of-fit parameter for significantly intense reflections: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No