Information card for entry 1552604

Structure parameters

• Formula: C16 H18 O7
• Calculated formula: C16 H18 O7
• SMILES: O([C@@H]1C=C[C@H](O)[C@@H](O)[C@]1(O)COC(=O)c1ccccc1)C(=O)C.O([C@H]1C=C[C@@H](O)[C@H](O)[C@@]1(O)COC(=O)c1ccccc1)C(=O)C
• 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: 17.1336 ± 0.0003 Å
• b: 5.5934 ± 0.0001 Å
• c: 16.6724 ± 0.0003 Å
• α: 90°
• β: 105.264 ± 0.002°
• γ: 90°
• Cell volume: 1541.44 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0463
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No