Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501882
Preview
| Coordinates | 1501882.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H27 N3 O3 |
|---|---|
| Calculated formula | C31 H27 N3 O3 |
| SMILES | C1(=O)CC(C(=O)N1c1c(cccc1C)NC(=O)NCc1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Guest-accelerated molecular rotor. |
| Authors of publication | Dial, Brent E.; Rasberry, Roger D.; Bullock, Brooke N.; Smith, Mark D.; Pellechia, Perry J.; Profeta, Jr, Salvatore; Shimizu, Ken D. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 244 - 247 |
| a | 15.1705 ± 0.0012 Å |
| b | 20.6845 ± 0.0016 Å |
| c | 17.4086 ± 0.0013 Å |
| α | 90° |
| β | 110.54 ± 0.002° |
| γ | 90° |
| Cell volume | 5115.4 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1279 |
| Residual factor for significantly intense reflections | 0.0823 |
| Weighted residual factors for significantly intense reflections | 0.1989 |
| Weighted residual factors for all reflections included in the refinement | 0.2227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1501882.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501882.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501882.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501882.cif |
| 35228 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501882 via cif-deposit CGI script. |
1501882.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.