Information card for entry 4516784

Structure parameters

• Common name: CX-10-076
• Chemical name: CX-10-076
• Formula: C33 H57 N O12
• Calculated formula: C33 H57 N O12
• SMILES: O1[C@]2(O)[C@@]3([C@]4(O)[C@]51[C@@](O)([C@@]([C@]4(O)[C@H](OC(=O)c1[nH]ccc1)[C@]3(O)C(C)C)(C2)C)CC[C@@H]([C@H]5O)C)C.O(CC)CC.O.O(CC)CC
• Title of publication: Chemical Synthesis of (+)-Ryanodine and (+)-20-Deoxyspiganthine.
• Authors of publication: Xu, Chen; Han, Arthur; Virgil, Scott C.; Reisman, Sarah E.
• Journal of publication: ACS central science
• Year of publication: 2017
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 278 - 282
• a: 10.9374 ± 0.0003 Å
• b: 11.9604 ± 0.0003 Å
• c: 27.4814 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3595 ± 0.16 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No