Information card for entry 1507621

Structure parameters

• Common name: Kinghorn 1832
• Formula: C29 H42 O13 S
• Calculated formula: C29 H42 O13 S
• SMILES: C1C[C@@H]([C@]2([C@@]3([C@H](C[C@@H]4[C@]([C@H]13)(C[C@@H](c1ccoc1)OC4=O)C)OC2=O)C)O)SCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O.OC
• Title of publication: Cordifolide A, a Sulfur-Containing Clerodane Diterpene Glycoside from Tinospora cordifolia.
• Authors of publication: Pan, Li; Terrazas, Cesar; Lezama-Davila, Claudio M; Rege, Nirmala; Gallucci, Judith C.; Satoskar, Abhay R.; Kinghorn, A. Douglas
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2118 - 2121
• a: 10.0464 ± 0.0001 Å
• b: 7.8254 ± 0.0001 Å
• c: 19.3562 ± 0.0003 Å
• α: 90°
• β: 102.457 ± 0.001°
• γ: 90°
• Cell volume: 1485.9 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No