Information card for entry 1546964

Structure parameters

• Formula: C21 H28 O7
• Calculated formula: C21 H28 O7
• SMILES: O1[C@@H]2[C@H]([C@]3(C[C@H](C(=C)C)CC3)C(=C[C@]32OC(=O)[C@@]2(O)[C@H](O[C@@H]1[C@@]32O)CO)C)C
• Title of publication: Nicotabin A, a Sesquiterpenoid Derivative from Nicotiana tabacum.
• Authors of publication: Feng, Tao; Li, Xue-Mei; He, Jun; Ai, Hong-Lian; Chen, He-Ping; Li, Xiao-Nian; Li, Zheng-Hui; Liu, Ji-Kai
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5201 - 5203
• a: 6.7038 ± 0.0001 Å
• b: 8.3662 ± 0.0002 Å
• c: 16.9526 ± 0.0003 Å
• α: 90°
• β: 93.198 ± 0.001°
• γ: 90°
• Cell volume: 949.31 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No