Information card for entry 4516783

Structure parameters

• Common name: CX-10-028
• Chemical name: CX-10-028
• Formula: C42 H48 B N O10
• Calculated formula: C42 H48 B N O10
• SMILES: O1C(=O)C[C@]2([C@@]3(OCOCc4ccccc4)CC[C@H](C)[C@@H](OCOCc4ccccc4)[C@@]13[C@@]13OB(O[C@]23[C@H](OC(=O)c2[nH]ccc2)C(=C1C)C(=C)C)C)C
• 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: 8.7826 ± 0.0004 Å
• b: 22.1496 ± 0.001 Å
• c: 10.3099 ± 0.0005 Å
• α: 90°
• β: 109.928 ± 0.002°
• γ: 90°
• Cell volume: 1885.5 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No