Information card for entry 2000007

Structure parameters

• Common name: (±)-Methyltrachelogenin
• Chemical name: 3,4-Bis[(3,4-dimethoxyphenyl)methyl]-3-hydoxydihydro-2(3H)-furanone
• Formula: C22 H26 O7
• Calculated formula: C22 H26 O7
• SMILES: O1C(=O)[C@]([C@@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O.O1C(=O)[C@@]([C@H](C1)Cc1cc(c(cc1)OC)OC)(Cc1cc(c(cc1)OC)OC)O
• Title of publication: Room-temperature structure of (±)-methyltrachelogenin
• Authors of publication: K. Khamlach; R. Dhal; E. Brown; M. Leblanc; G. Ferey
• Journal of publication: Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.
• Year of publication: 1989
• Journal volume: 45
• Pages of publication: 1746 - 1748
• a: 7.257 ± 0.003 Å
• b: 14.474 ± 0.006 Å
• c: 19.88 ± 0.01 Å
• α: 90°
• β: 103.38 ± 0.04°
• γ: 90°
• Cell volume: 2031.5 ± 1.6 ų
• Ambient diffraction temperature: 250 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.051
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No