Information card for entry 2216815

Structure parameters

• Chemical name: 7-Hydroxy-4',5'-methylenedioxypterocarpan hemihydrate
• Formula: C16 H13 O5.5
• Calculated formula: C16 H13 O5.5
• SMILES: c1(cc2c(cc1)[C@H]1[C@@H](CO2)c2c(cc3c(c2)OCO3)O1)O.O
• Title of publication: 7-Hydroxy-4',5'-methylenedioxypterocarpan hemihydrate
• Authors of publication: Qing Chen; Qi-Long Zhang; Yun-Qian Zhang; Bi-Xue Zhu; Xiao-Sheng Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4893 - o4893
• a: 6.5998 ± 0.0013 Å
• b: 7.6711 ± 0.0016 Å
• c: 26.547 ± 0.005 Å
• α: 90°
• β: 91.318 ± 0.007°
• γ: 90°
• Cell volume: 1343.7 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes