Information card for entry 1543640

Structure parameters

• Formula: C25 H32 O7
• Calculated formula: C25 H32 O7
• SMILES: O=C1O[C@@]2([C@H](CCC)[C@@H]3CC[C@@]2(C(=O)CCCC)C(=C3)C(=O)OC)[C@]23OO[C@H](CC2)C=C13.O=C1O[C@]2([C@@H](CCC)[C@H]3CC[C@]2(C(=O)CCCC)C(=C3)C(=O)OC)[C@@]23OO[C@@H](CC2)C=C13
• 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: 10.1553 ± 0.0017 Å
• b: 10.4128 ± 0.0017 Å
• c: 12.5099 ± 0.0019 Å
• α: 80.379 ± 0.01°
• β: 69.257 ± 0.007°
• γ: 70.505 ± 0.007°
• Cell volume: 1164.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No