Information card for entry 2201888

Structure parameters

• Common name: Melilotocarpan D monohydrate
• Chemical name: 3,9-Dimethoxy-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-4,10-diol monohydrate
• Formula: C17 H18 O7
• Calculated formula: C17 H18 O7
• SMILES: c1cc(OC)c(O)c2OC[C@H]3c4ccc(OC)c(O)c4O[C@H]3c12.O
• Title of publication: 3,9-Dimethoxy-6a,11a-dihydro-6<i>H</i>-benzo[4,5]furo[3,2-<i>c</i>]chromene-4,10-diol monohydrate
• Authors of publication: Aree, Thammarat; Tip-pyang, Santi; Paramapojn, Sompol; Chaichit, Narongsak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o381 - o383
• a: 6.9036 ± 0.0002 Å
• b: 12.3647 ± 0.0003 Å
• c: 9.5054 ± 0.0001 Å
• α: 90°
• β: 100.454 ± 0.001°
• γ: 90°
• Cell volume: 797.92 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes