Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4025946
Preview
| Coordinates | 4025946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H82 N2 O10.5 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219285 (current) | 2019-10-11 | cif/4/02/ Updated bibliographic information in entries 4025945-4025947, 4029473. |
4025946.cif |
| 178438 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59. |
4025946.cif |
| 102833 | 2014-02-24 | cif/4 Fixing several formula and Z values. |
4025946.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025946.cif |
| 37355 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4025946 via cif-deposit CGI script. |
4025946.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.