Information card for entry 4508113

Structure parameters

• Formula: C17 H21 N O5
• Calculated formula: C17 H21 N O5
• SMILES: COc1cc2c(cc1)cc(cc2)[C@H](C)C(=O)NCCC(=O)O.O
• Title of publication: β-Amino Acid and Amino-Alcohol Conjugation of a Nonsteroidal Anti-Inflammatory Drug (NSAID) Imparts Hydrogelation Displaying Remarkable Biostability, Biocompatibility, and Anti-Inflammatory Properties.
• Authors of publication: Majumder, Joydeb; Das, Mahua Rani; Deb, Jolly; Jana, Siddhartha Sankar; Dastidar, Parthasarathi
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2013
• Journal volume: 29
• Journal issue: 32
• Pages of publication: 10254 - 10263
• a: 5.6792 ± 0.0003 Å
• b: 8.3977 ± 0.0004 Å
• c: 16.9273 ± 0.0007 Å
• α: 90°
• β: 90.392 ± 0.002°
• γ: 90°
• Cell volume: 807.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.704
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No