Information card for entry 1504461

Structure parameters

• Formula: C30 H34 O6
• Calculated formula: C30 H34 O6
• SMILES: O=C1O[C@@]2(C[C@H]([C@H]3[C@H](C=C(C(=O)C3)C)[C@@H]2[C@@H]1C)C)[C@@]12OC(=O)[C@H]([C@H]2[C@H]2C=C(C(=O)C[C@H]2[C@@H](C1)C)C)C
• Title of publication: Cadinane sesquiterpenes from the leaves of Eupatorium adenophorum.
• Authors of publication: He, Lan; Hou, Jing; Gan, Maoluo; Shi, Jiangong; Chantrapromma, Suchada; Fun, Hoong-Kun; Williams, Ian D.; Sung, Herman H.-Y.
• Journal of publication: Journal of natural products
• Year of publication: 2008
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 1485 - 1488
• a: 7.817 ± 0.001 Å
• b: 12.2016 ± 0.0001 Å
• c: 26.9623 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2571.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No