Information card for entry 7106576

Structure parameters

• Formula: C29 H43 N3 O5
• Calculated formula: C29 H43 N3 O5
• SMILES: O=C(O[C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@@H](O)C1)([C@H](CC2)[C@H](C)CCC(=O)OCC#C)C)C)CN=N#N
• Title of publication: Topochemical approach to efficiently produce main-chain poly(bile acid)s with high molecular weights and adaptive responsive behavior
• Authors of publication: Weina Li; Xuesong Li; Wei Zhu; Changxu Li; Dan Xu; Yong Ju; Guangtao Li
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7728
• a: 7.597 ± 0.0013 Å
• b: 10.1544 ± 0.0013 Å
• c: 36.149 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2788.6 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0465
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No