Information card for entry 2100363

Structure parameters

• Formula: C27 H33 N O3
• Calculated formula: C27 H33 N O3
• SMILES: O[C@]1([C@H]2[C@@H]3C[C@H]4C[C@H](C[C@@H]2C4)[C@]13C)c1ccc(cc1)C(=O)[O-].[NH3+][C@H](C)c1ccccc1
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 128 - 134
• a: 12.4537 ± 0.001 Å
• b: 28.749 ± 0.002 Å
• c: 6.424 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2300 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No