Information card for entry 7111888

Structure parameters

• Formula: C21 H23 N O3
• Calculated formula: C21 H23 N O3
• SMILES: COc1ccc2c(c1)ccc(c2)[C@H](C)C(=O)[O-].c1(ccccc1)C[NH3+]
• Title of publication: Designing a simple organic salt-based supramolecular topical gel capable of displaying in vivo self-delivery application
• Authors of publication: Joydeb Majumder; Jolly Deb; Mahua Rani Das; Siddhartha Sankar Jana; Parthasarathi Dastidar
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1671
• a: 11.632 ± 0.004 Å
• b: 5.9372 ± 0.0019 Å
• c: 13.377 ± 0.004 Å
• α: 90°
• β: 90.327 ± 0.005°
• γ: 90°
• Cell volume: 923.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1908
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No