Information card for entry 1543641

Structure parameters

• Formula: C36 H42 O6
• Calculated formula: C36 H42 O6
• SMILES: O1[C@]2([C@]3(OC(=O)C4=C3CCC=C4)[C@H](CCC)[C@H]2CCC)C2=C([C@@H]3[C@@H]4C5=C(/C(=C/CCC)OC5=O)CC[C@@H]4[C@@H]3CC2)C1=O.O1[C@@]2([C@@]3(OC(=O)C4=C3CCC=C4)[C@@H](CCC)[C@@H]2CCC)C2=C([C@H]3[C@H]4C5=C(/C(=C/CCC)OC5=O)CC[C@H]4[C@H]3CC2)C1=O
• Title of publication: Phthalide Derivatives with Anticoagulation Activities from Angelica sinensis.
• Authors of publication: Zhang, Lai-Bin; Lv, Jie-Li; Liu, Jun-Wei
• Journal of publication: Journal of natural products
• Year of publication: 2016
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 1857 - 1861
• a: 12.9007 ± 0.0004 Å
• b: 22.9463 ± 0.0007 Å
• c: 11.5098 ± 0.0003 Å
• α: 90°
• β: 114.234 ± 0.001°
• γ: 90°
• Cell volume: 3106.92 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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 all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No