Information card for entry 7101491

Structure parameters

• Common name: crisantemico-ammina senza SMe
• Formula: C21 H33 N O4
• Calculated formula: C21 H33 N O4
• SMILES: [O-]C(=O)[C@@H]1C([C@H]1C=C(C)C)(C)C.O[C@H]([C@@H]([NH+](C)C)CO)c1ccccc1
• Title of publication: p1,n1 Salts: Self Assembled Supramolecular Structures Sequestering Racemates
• Authors of publication: Goffredo Rosini; Claudia Ayoub; Valerio Borzatta; Emanuela Marotta; Andrea Mazzanti; Paolo Righi
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 41
• a: 7.3883 ± 0.0008 Å
• b: 10.1582 ± 0.0011 Å
• c: 28.935 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2171.6 ± 0.4 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: 0.0775
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No