Information card for entry 1552603

Structure parameters

• Formula: C16 H17 Cl O6
• Calculated formula: C16 H17 Cl O6
• SMILES: Cl[C@@H]1C=C[C@H](OC(=O)C)[C@@H](O)[C@]1(O)COC(=O)c1ccccc1
• Title of publication: Polyoxygenated Cyclohexenes and Their Chlorinated Derivatives from the Leaves of Uvaria cherrevensis.
• Authors of publication: Auranwiwat, Chiramet; Wongsomboon, Puttandon; Thaima, Thanaphat; Rattanajak, Roonglawan; Kamchonwongpaisan, Sumalee; Willis, Anthony C.; Laphookhieo, Surat; Pyne, Stephen G.; Limtharakul, Thunwadee
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 101 - 110
• a: 13.508 ± 0.0005 Å
• b: 5.3369 ± 0.0002 Å
• c: 22.2879 ± 0.0009 Å
• α: 90°
• β: 95.528 ± 0.004°
• γ: 90°
• Cell volume: 1599.28 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.1611
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No