Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504469
Preview
Coordinates | 1504469.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H22 N4 O6 |
---|---|
Calculated formula | C21 H22 N4 O6 |
SMILES | O=N(=O)c1cccc(C2=NN(C(NC(=O)OCC)(C2)c2ccccc2)C(=O)OCC)c1 |
Title of publication | Facile access to pyrazolines via domino reaction of the Huisgen zwitterions with aziridines. |
Authors of publication | Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang |
Journal of publication | Organic letters |
Year of publication | 2008 |
Journal volume | 10 |
Journal issue | 1 |
Pages of publication | 13 - 16 |
a | 10.0212 ± 0.0007 Å |
b | 11.0094 ± 0.0008 Å |
c | 20.3173 ± 0.0016 Å |
α | 89.994 ± 0.002° |
β | 85.467 ± 0.002° |
γ | 75.587 ± 0.0017° |
Cell volume | 2163.8 ± 0.3 Å3 |
Cell temperature | 296 ± 1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.0689 |
Weighted residual factors for all reflections included in the refinement | 0.2443 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504469.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504469.cif |
42088 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504469 via cif-deposit CGI script. |
1504469.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.