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Information card for entry 4025945
Preview
Coordinates | 4025945.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H25 N O4 |
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Calculated formula | C21 H25 N O4 |
SMILES | O(c1ccc(cc1)C(C)(C)C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)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 | 7.594 ± 0.003 Å |
b | 9.67 ± 0.003 Å |
c | 27.818 ± 0.008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2042.8 ± 1.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1472 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.0875 |
Weighted residual factors for all reflections included in the refinement | 0.1033 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.727 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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