Information card for entry 4512571

Structure parameters

• Formula: C20 H19 N3 O5 S
• Calculated formula: C20 H19 N3 O5 S
• SMILES: S(=O)(C)C.[O-]C(=O)[C@@H](N1C(=O)c2c3c(C1=O)cccc3ccc2)Cc1[nH]c[nH+]c1
• Title of publication: Synthesis, Structure, and Topological Studies of Solvates and Salts of a Chiral Zwitterionic HostN-(2-Imidazol-5-yl-1-carboxyethyl)-1,8-naphthalimide
• Authors of publication: Nath, Jayanta K.; Kirillov, Alexander M.; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 737
• a: 9.1474 ± 0.0003 Å
• b: 9.1474 ± 0.0003 Å
• c: 45.447 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3802.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No