Information card for entry 4035142

Structure parameters

• Formula: C24 H29 N O7
• Calculated formula: C24 H29 N O7
• SMILES: O([C@@H]1[C@H]2[C@@H]([C@H](O)[C@H]3OC(O[C@@]13COCOC)(C)C)[C@@H]1C[C@H]2C=C1)C(=O)c1ccc(N)cc1.O([C@H]1[C@@H]2[C@H]([C@@H](O)[C@@H]3OC(O[C@]13COCOC)(C)C)[C@H]1C[C@@H]2C=C1)C(=O)c1ccc(N)cc1
• Title of publication: Synthesis of the Polyoxygenated Cyclohexanoid Core of Bioactive Glycosides Xylosmin and Flacourtosides E and F.
• Authors of publication: Modugu, Nagi Reddy; Mehta, Goverdhan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10573 - 10579
• a: 10.666 ± 0.0004 Å
• b: 18.7662 ± 0.0007 Å
• c: 12.2143 ± 0.0004 Å
• α: 90°
• β: 112.318 ± 0.001°
• γ: 90°
• Cell volume: 2261.68 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No