Information card for entry 2014496

Structure parameters

• Common name: kd-e-3-19 dmf
• Chemical name: 9,9'-(1,4-dioxane-2,5-diyldimethylenedioxy)di(7H-furo[3,2-g]chromen-7-one) dimethylformamide solvate
• Formula: C35 H35 N O11
• Calculated formula: C35 H35 N O11
• SMILES: c1(c2oc(=O)ccc2cc2c1occ2)OC[C@H]1OC([C@@H](COc2c3oc(=O)ccc3cc3c2occ3)OC1(C)C)(C)C.N(C)(C)C=O
• Title of publication: Candibirin A, a furanocoumarin dimer isolated from <i>Heracleum candicans</i> W<small>ALL</small>.
• Authors of publication: Mitsunobu Doi; Terue Nakamori; Makio Shibano; Masahiko Taniguchi; Nian-He Wang; Kimiye Baba
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o833 - o835
• a: 8.2 ± 0.0007 Å
• b: 16.2132 ± 0.0014 Å
• c: 11.6706 ± 0.001 Å
• α: 90°
• β: 97.244 ± 0.001°
• γ: 90°
• Cell volume: 1539.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes