Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503741
Preview
| Coordinates | 1503741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H80 N4 O12 |
|---|---|
| Calculated formula | C66 H80 N4 O12 |
| SMILES | O(C)c1ccc2C[C@H]3N(CC4CC4)CC[C@]45c2c1O[C@H]4[C@@]1(O[C@@H]2N4[C@@H](O[C@@]62CC[C@@]2(O)[C@@H]7N(CC8CC8)CC[C@@]82[C@H]6Oc2c(OC)ccc(C7)c82)[C@]2(O[C@@H]14)CC[C@@]1(O)[C@@H]4N(CC6CC6)CC[C@]61c1c(ccc(OC)c1O[C@@H]26)C4)CC[C@@]35O |
| Title of publication | Novel synthesis of a 1,3,5-trioxazatriquinane skeleton using a nitrogen clamp. |
| Authors of publication | Nagase, Hiroshi; Watanabe, Akio; Harada, Masaya; Nakajima, Mayumi; Hasebe, Ko; Mochizuki, Hidenori; Yoza, Kenji; Fujii, Hideaki |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 539 - 542 |
| a | 11.3462 ± 0.001 Å |
| b | 20.7132 ± 0.0017 Å |
| c | 24.828 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5835 ± 0.8 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0903 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1503741.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503741.cif |
| 39037 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503741 via cif-deposit CGI script. |
1503741.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.