Information card for entry 4025947

Structure parameters

• Formula: C70 H91 N2 O13 S2
• Calculated formula: C70 H91 N2 O13 S2
• SMILES: S(=O)(C)C.Oc1c2cc(cc1Cc1c(OCC(=O)N[C@H](C(=O)O)Cc3ccccc3)c(cc(c1)C(C)(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)N[C@H](C(=O)O)Cc3ccccc3)c(cc(c1)C(C)(C)C)C2)C(C)(C)C.O=S(C)C.O
• Title of publication: 1,3-Diamido-calix[4]arene Conjugates of Amino Acids: Recognition of ‒COOH Side Chain Present in Amino Acids, Peptides, and Proteins by Experimental and Computational Studies
• Authors of publication: Acharya, Amitabha; Ramanujam, Balaji; Chinta, Jugun Prakash; Rao, Chebrolu P.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Journal issue: 1
• Pages of publication: 127 - 137
• a: 12.4869 ± 0.0006 Å
• b: 21.3283 ± 0.0011 Å
• c: 13.0729 ± 0.0007 Å
• α: 90°
• β: 107.35 ± 0.001°
• γ: 90°
• Cell volume: 3323.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No