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Information card for entry 4025946
Preview
Coordinates | 4025946.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H82 N2 O10.5 |
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Calculated formula | C68 H82 N2 O10.5 |
SMILES | Oc1c2cc(C(C)(C)C)cc1Cc1c(OCC(=O)N[C@@H](C(=O)OC)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)OC)Cc3ccccc3)c(cc(c1)C(C)(C)C)C2.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 | 14.4663 ± 0.0004 Å |
b | 26.1325 ± 0.0007 Å |
c | 17.0631 ± 0.0005 Å |
α | 90° |
β | 96.133 ± 0.003° |
γ | 90° |
Cell volume | 6413.6 ± 0.3 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.1458 |
Residual factor for significantly intense reflections | 0.0863 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.1814 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4025946.html
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Users of the data should acknowledge the original authors of the
structural data.